N-[[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide

C19H19N3OS3 — CID 999210

IUPACN-[[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide
SMILESCc1sc(NC(=S)NC(=O)c2cccs2)nc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C19H19N3OS3/c1-11(2)13-6-8-14(9-7-13)16-12(3)26-19(20-16)22-18(24)21-17(23)15-5-4-10-25-15/h4-11H,1-3H3,(H2,20,21,22,23,24)
InChIKeySKLSKLWRBDOLFN-UHFFFAOYSA-N
MW401.58 g/mol
LogP5.43
Rot. Bonds4

About N-[[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide

N-[[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 999210) has the molecular formula C19H19N3OS3 and a molecular weight of 401.58 g/mol. Its IUPAC name is N-[[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide
PubChem CID999210
Molecular FormulaC19H19N3OS3
Molecular Weight401.58 g/mol
Exact Mass401.07
IUPAC NameN-[[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide
SMILESCc1sc(NC(=S)NC(=O)c2cccs2)nc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C19H19N3OS3/c1-11(2)13-6-8-14(9-7-13)16-12(3)26-19(20-16)22-18(24)21-17(23)15-5-4-10-25-15/h4-11H,1-3H3,(H2,20,21,22,23,24)
InChIKeySKLSKLWRBDOLFN-UHFFFAOYSA-N
XLogP5.43
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.58
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-N-(4-phenyl-2-thiazolyl)benzamide
CID 577347
N-(1,3-Benzothiazol-2-YL)-4-tert-butylbenzamide
CID 722343
N-(6-methylbenzo[d]thiazol-2-yl)thiophene-2-carboxamide
CID 739615
N-mesityl-4-methyl-2-[(thien-3-ylcarbonyl)amino]-1,3-thiazole-5-carboxamide
CID 21911235
4-tert-butyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 824266
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 4200465
N-{[(4,5-dimethyl-1,3-thiazol-2-yl)amino]carbonothioyl}benzamide
CID 782768
N-(4-Phenyl-thiazol-2-yl)-2-thiophen-2-yl-acetamide
CID 651443
N-[4-(4-isobutylphenyl)-5-methyl-1,3-thiazol-2-yl]-N'-(2-thienylcarbonyl)thiourea
CID 1000288
N-[[(6-methyl-1,3-benzothiazol-2-yl)amino]-sulfanylidenemethyl]-2-thiophenecarboxamide
CID 739027
N-(4-(2,4-Dimethylphenyl)-2-thiazolyl)benzamide
CID 959043
N-(4-mesitylthiazol-2-yl)benzamide
CID 7918451

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide (CID 999210) is N-[[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide is Cc1sc(NC(=S)NC(=O)c2cccs2)nc1-c1ccc(C(C)C)cc1.
What is the InChIKey of N-[[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is SKLSKLWRBDOLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS3/c1-11(2)13-6-8-14(9-7-13)16-12(3)26-19(20-16)22-18(24)21-17(23)15-5-4-10-25-15/h4-11H,1-3H3,(H2,20,21,22,23,24).
What are the key properties of N-[[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide?
N-[[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 999210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).