2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide

C15H18N2OS2 — CID 2196390

IUPAC2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
SMILESCCCCSc1nc(C)c(C(=O)Nc2ccccc2)s1
InChIInChI=1S/C15H18N2OS2/c1-3-4-10-19-15-16-11(2)13(20-15)14(18)17-12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyBYDZMNNTTRUBBD-UHFFFAOYSA-N
MW306.46 g/mol
LogP4.60
Rot. Bonds6

About 2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide

2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 2196390) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
PubChem CID2196390
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
SMILESCCCCSc1nc(C)c(C(=O)Nc2ccccc2)s1
InChIInChI=1S/C15H18N2OS2/c1-3-4-10-19-15-16-11(2)13(20-15)14(18)17-12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyBYDZMNNTTRUBBD-UHFFFAOYSA-N
XLogP4.60
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 735558
2-(dimethylamino)-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 8893174
2-ethyl-4-methyl-N-[3-(phenylcarbamoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 49321700
2-(dimethylcarbamoylamino)-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 110443786
2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65094322
2-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 9233075
butylsulfanyl N-phenylcarbamate
CID 153334606
4-methyl-2-phenyl-N-[4-(propylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55892921
2-[3-(dimethylamino)propanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 110442436
2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55788388
4-methyl-N-phenyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 8871070
2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 108787864

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide (CID 2196390) is 2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide is CCCCSc1nc(C)c(C(=O)Nc2ccccc2)s1.
What is the InChIKey of 2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is BYDZMNNTTRUBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-3-4-10-19-15-16-11(2)13(20-15)14(18)17-12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H,17,18).
What are the key properties of 2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide?
2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 306.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 2196390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).