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

C26H38N8OS2 — CID 154933046

IUPAC1-[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
SMILESCNC(=S)N/N=C(C(=N/NC(=S)NC(C)(C)CCOC(C)(N)C(C)C)/c1ccccc1)\c1cccnc1
InChIInChI=1S/C26H38N8OS2/c1-18(2)26(5,27)35-16-14-25(3,4)30-24(37)34-31-21(19-11-8-7-9-12-19)22(32-33-23(36)28-6)20-13-10-15-29-17-20/h7-13,15,17-18H,14,16,27H2,1-6H3,(H2,28,33,36)(H2,30,34,37)/b31-21+,32-22+
InChIKeyNOOLGXUMBOBEAQ-RWRHWQIFSA-N
MW542.78 g/mol
LogP3.26
Rot. Bonds11

About 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

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 (PubChem CID 154933046) has the molecular formula C26H38N8OS2 and a molecular weight of 542.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID154933046
Molecular FormulaC26H38N8OS2
Molecular Weight542.78 g/mol
Exact Mass542.26
IUPAC Name1-[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
SMILESCNC(=S)N/N=C(C(=N/NC(=S)NC(C)(C)CCOC(C)(N)C(C)C)/c1ccccc1)\c1cccnc1
InChIInChI=1S/C26H38N8OS2/c1-18(2)26(5,27)35-16-14-25(3,4)30-24(37)34-31-21(19-11-8-7-9-12-19)22(32-33-23(36)28-6)20-13-10-15-29-17-20/h7-13,15,17-18H,14,16,27H2,1-6H3,(H2,28,33,36)(H2,30,34,37)/b31-21+,32-22+
InChIKeyNOOLGXUMBOBEAQ-RWRHWQIFSA-N
XLogP3.26
TPSA120.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.78
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea
CID 154933035
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
1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea
CID 142539195
propane-1,2-diol;pyridine-3-carboxylic acid
CID 159503029
N-propan-2-ylpyridine-3-carbothioamide
CID 10241412
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;pyridine-3-carboxylic acid
CID 159816732
1-methyl-3-(1-pyridin-3-ylethyl)thiourea
CID 115571961
N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide
CID 158365258
(2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid
CID 159388080
1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 9176321
1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 7965693

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=S)N/N=C(C(=N/NC(=S)NC(C)(C)CCOC(C)(N)C(C)C)/c1ccccc1)\c1cccnc1.
What is the InChIKey of 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?
The InChIKey is NOOLGXUMBOBEAQ-RWRHWQIFSA-N. The full InChI is InChI=1S/C26H38N8OS2/c1-18(2)26(5,27)35-16-14-25(3,4)30-24(37)34-31-21(19-11-8-7-9-12-19)22(32-33-23(36)28-6)20-13-10-15-29-17-20/h7-13,15,17-18H,14,16,27H2,1-6H3,(H2,28,33,36)(H2,30,34,37)/b31-21+,32-22+.
What are the key properties of 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?
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 has a molecular weight of 542.78 g/mol, XLogP of 3.26, 11 rotatable bonds, 5 hydrogen bond donors, and 7 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)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-3-ylethylidene]amino]thiourea is sourced from PubChem (CID 154933046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).