2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine

C40H54N10O11S4 — CID 159672691

IUPAC2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine
SMILESCOc1cccc(OC)c1NC(=NS(=O)(=O)C(C)(C)C)NNC(=O)c1cncc(C)c1.COc1cccc(OC)c1NC(=S)NS(=O)(=O)C(C)(C)C.COc1ncnc(OC)c1N=C=S
InChIInChI=1S/C20H27N5O5S.C13H20N2O4S2.C7H7N3O2S/c1-13-10-14(12-21-11-13)18(26)23-24-19(25-31(27,28)20(2,3)4)22-17-15(29-5)8-7-9-16(17)30-6;1-13(2,3)21(16,17)15-12(20)14-11-9(18-4)7-6-8-10(11)19-5;1-11-6-5(10-4-13)7(12-2)9-3-8-6/h7-12H,1-6H3,(H,23,26)(H2,22,24,25);6-8H,1-5H3,(H2,14,15,20);3H,1-2H3
InChIKeyMUEUMFKKDGHHCL-UHFFFAOYSA-N
MW979.20 g/mol
LogP5.58
Rot. Bonds12

About 2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine

2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine (PubChem CID 159672691) has the molecular formula C40H54N10O11S4 and a molecular weight of 979.20 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine.

Molecular Properties

Compound Name2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine
PubChem CID159672691
Molecular FormulaC40H54N10O11S4
Molecular Weight979.20 g/mol
Exact Mass978.29
IUPAC Name2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine
SMILESCOc1cccc(OC)c1NC(=NS(=O)(=O)C(C)(C)C)NNC(=O)c1cncc(C)c1.COc1cccc(OC)c1NC(=S)NS(=O)(=O)C(C)(C)C.COc1ncnc(OC)c1N=C=S
InChIInChI=1S/C20H27N5O5S.C13H20N2O4S2.C7H7N3O2S/c1-13-10-14(12-21-11-13)18(26)23-24-19(25-31(27,28)20(2,3)4)22-17-15(29-5)8-7-9-16(17)30-6;1-13(2,3)21(16,17)15-12(20)14-11-9(18-4)7-6-8-10(11)19-5;1-11-6-5(10-4-13)7(12-2)9-3-8-6/h7-12H,1-6H3,(H,23,26)(H2,22,24,25);6-8H,1-5H3,(H2,14,15,20);3H,1-2H3
InChIKeyMUEUMFKKDGHHCL-UHFFFAOYSA-N
XLogP5.58
TPSA264.27 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.20
LogP ≤ 55.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-[(2-isothiocyanato-3-methoxyphenoxy)methyl]-5-methylpyridine-3-carbohydrazide
CID 126561432
1-(2,6-dimethoxyphenyl)-3-[(3-fluorobenzoyl)amino]-2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylguanidine;1-(2,6-dimethoxyphenyl)-3-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylthiourea
CID 157254476
1-(2,6-dimethoxyphenyl)-3-[(6-methoxypyridine-2-carbonyl)amino]-2-methylsulfonylguanidine
CID 154501307
1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine
CID 122701686
5-methyl-N-(4-methylphenyl)pyridine-3-carboxamide
CID 143173797
N-(3-fluorophenyl)-5-(2-methoxy-5-methylanilino)pyridine-3-carboxamide
CID 109245541
N-(4-fluorophenyl)-5-(2-methoxy-5-methylanilino)pyridine-3-carboxamide
CID 109244246
3-N-(3-fluorophenyl)-5-N-(2-methoxy-5-methylphenyl)pyridine-3,5-dicarboxamide
CID 109108948
(2,3-dimethoxyphenyl)-(5-methyl-3-pyridinyl)methanone
CID 105122790
5-[2-(3-methoxyphenyl)ethynyl]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]pyridine-3-carboxamide
CID 91421725
5-N-tert-butyl-3-N-(2-methoxyphenyl)pyridine-3,5-dicarboxamide
CID 109106949
5-(2,5-dimethoxyanilino)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 109245203

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine?
The IUPAC name of 2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine (CID 159672691) is 2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine.
What is the SMILES notation for 2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine?
The canonical SMILES for 2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine is COc1cccc(OC)c1NC(=NS(=O)(=O)C(C)(C)C)NNC(=O)c1cncc(C)c1.COc1cccc(OC)c1NC(=S)NS(=O)(=O)C(C)(C)C.COc1ncnc(OC)c1N=C=S.
What is the InChIKey of 2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine?
The InChIKey is MUEUMFKKDGHHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5S.C13H20N2O4S2.C7H7N3O2S/c1-13-10-14(12-21-11-13)18(26)23-24-19(25-31(27,28)20(2,3)4)22-17-15(29-5)8-7-9-16(17)30-6;1-13(2,3)21(16,17)15-12(20)14-11-9(18-4)7-6-8-10(11)19-5;1-11-6-5(10-4-13)7(12-2)9-3-8-6/h7-12H,1-6H3,(H,23,26)(H2,22,24,25);6-8H,1-5H3,(H2,14,15,20);3H,1-2H3.
What are the key properties of 2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine?
2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine has a molecular weight of 979.20 g/mol, XLogP of 5.58, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-1-(2,6-dimethoxyphenyl)-3-[(5-methylpyridine-3-carbonyl)amino]guanidine;1-tert-butylsulfonyl-3-(2,6-dimethoxyphenyl)thiourea;5-isothiocyanato-4,6-dimethoxypyrimidine is sourced from PubChem (CID 159672691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).