1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea

C25H37N9OS2 — CID 154933035

IUPAC1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea
SMILESCNC(=S)N/N=C(C(=N/NC(=S)NC(C)(C)CCOC(C)(N)C(C)C)/c1ccccc1)\c1ncccn1
InChIInChI=1S/C25H37N9OS2/c1-17(2)25(5,26)35-16-13-24(3,4)30-23(37)34-31-19(18-11-8-7-9-12-18)20(32-33-22(36)27-6)21-28-14-10-15-29-21/h7-12,14-15,17H,13,16,26H2,1-6H3,(H2,27,33,36)(H2,30,34,37)/b31-19+,32-20-
InChIKeyOKJKVUXOBINBOE-JQBZGFCWSA-N
MW543.77 g/mol
LogP2.66
Rot. Bonds11

About 1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea

1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea (PubChem CID 154933035) has the molecular formula C25H37N9OS2 and a molecular weight of 543.77 g/mol. Its IUPAC name is 1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea.

Molecular Properties

Compound Name1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea
PubChem CID154933035
Molecular FormulaC25H37N9OS2
Molecular Weight543.77 g/mol
Exact Mass543.26
IUPAC Name1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea
SMILESCNC(=S)N/N=C(C(=N/NC(=S)NC(C)(C)CCOC(C)(N)C(C)C)/c1ccccc1)\c1ncccn1
InChIInChI=1S/C25H37N9OS2/c1-17(2)25(5,26)35-16-13-24(3,4)30-23(37)34-31-19(18-11-8-7-9-12-18)20(32-33-22(36)27-6)21-28-14-10-15-29-21/h7-12,14-15,17H,13,16,26H2,1-6H3,(H2,27,33,36)(H2,30,34,37)/b31-19+,32-20-
InChIKeyOKJKVUXOBINBOE-JQBZGFCWSA-N
XLogP2.66
TPSA133.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.77
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-3-ylethylidene]amino]thiourea
CID 154933046
2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium
CID 159279407
1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea
CID 161470445
[[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium
CID 158385933
2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium
CID 160766069
1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea
CID 142539195
O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate
CID 146412293
N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide
CID 158365258
1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea
CID 160820655
[[[1-[4-(methylamino)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]carbamothioylamino]methyl-triphenylphosphanium
CID 158749013
1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 6509755

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea?
The IUPAC name of 1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea (CID 154933035) is 1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea.
What is the SMILES notation for 1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea?
The canonical SMILES for 1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea is CNC(=S)N/N=C(C(=N/NC(=S)NC(C)(C)CCOC(C)(N)C(C)C)/c1ccccc1)\c1ncccn1.
What is the InChIKey of 1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea?
The InChIKey is OKJKVUXOBINBOE-JQBZGFCWSA-N. The full InChI is InChI=1S/C25H37N9OS2/c1-17(2)25(5,26)35-16-13-24(3,4)30-23(37)34-31-19(18-11-8-7-9-12-18)20(32-33-22(36)27-6)21-28-14-10-15-29-21/h7-12,14-15,17H,13,16,26H2,1-6H3,(H2,27,33,36)(H2,30,34,37)/b31-19+,32-20-.
What are the key properties of 1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea?
1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea has a molecular weight of 543.77 g/mol, XLogP of 2.66, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea is sourced from PubChem (CID 154933035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).