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

C20H21N3OS3 — CID 1000288

IUPACN-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide
SMILESCc1sc(NC(=S)NC(=O)c2cccs2)nc1-c1ccc(CC(C)C)cc1
InChIInChI=1S/C20H21N3OS3/c1-12(2)11-14-6-8-15(9-7-14)17-13(3)27-20(21-17)23-19(25)22-18(24)16-5-4-10-26-16/h4-10,12H,11H2,1-3H3,(H2,21,22,23,24,25)
InChIKeyHEQQWHXINGMJPC-UHFFFAOYSA-N
MW415.61 g/mol
LogP5.51
Rot. Bonds5

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

N-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 1000288) has the molecular formula C20H21N3OS3 and a molecular weight of 415.61 g/mol. Its IUPAC name is N-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide
PubChem CID1000288
Molecular FormulaC20H21N3OS3
Molecular Weight415.61 g/mol
Exact Mass415.08
IUPAC NameN-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide
SMILESCc1sc(NC(=S)NC(=O)c2cccs2)nc1-c1ccc(CC(C)C)cc1
InChIInChI=1S/C20H21N3OS3/c1-12(2)11-14-6-8-15(9-7-14)17-13(3)27-20(21-17)23-19(25)22-18(24)16-5-4-10-26-16/h4-10,12H,11H2,1-3H3,(H2,21,22,23,24,25)
InChIKeyHEQQWHXINGMJPC-UHFFFAOYSA-N
XLogP5.51
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.61
LogP ≤ 55.51
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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxamide
CID 8892653
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,N'-Bis(4-methyl-2-thiazolyl)-terephthalamide
CID 269341
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 4200465
2,6-Difluoro-N-(5-methyl-4-phenyl-thiazol-2-yl)-benzamide
CID 778001
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-isopropylphenyl)-5-methyl-1,3-thiazol-2-yl]-N'-(2-thienylcarbonyl)thiourea
CID 999210
N-[[(6-methyl-1,3-benzothiazol-2-yl)amino]-sulfanylidenemethyl]-2-thiophenecarboxamide
CID 739027

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide (CID 1000288) is N-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide is Cc1sc(NC(=S)NC(=O)c2cccs2)nc1-c1ccc(CC(C)C)cc1.
What is the InChIKey of N-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is HEQQWHXINGMJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS3/c1-12(2)11-14-6-8-15(9-7-14)17-13(3)27-20(21-17)23-19(25)22-18(24)16-5-4-10-26-16/h4-10,12H,11H2,1-3H3,(H2,21,22,23,24,25).
What are the key properties of N-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide?
N-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 415.61 g/mol, XLogP of 5.51, 5 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-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 1000288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).