S-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate

C16H19NOS2 — CID 56669953

IUPACS-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate
SMILESCCCCc1ccc(-c2nc(C)c(C(=O)SC)s2)cc1
InChIInChI=1S/C16H19NOS2/c1-4-5-6-12-7-9-13(10-8-12)15-17-11(2)14(20-15)16(18)19-3/h7-10H,4-6H2,1-3H3
InChIKeyCJIHTKMJDYCASD-UHFFFAOYSA-N
MW305.47 g/mol
LogP4.96
Rot. Bonds5

About S-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate

S-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate (PubChem CID 56669953) has the molecular formula C16H19NOS2 and a molecular weight of 305.47 g/mol. Its IUPAC name is S-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate.

Molecular Properties

Compound NameS-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate
PubChem CID56669953
Molecular FormulaC16H19NOS2
Molecular Weight305.47 g/mol
Exact Mass305.09
IUPAC NameS-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate
SMILESCCCCc1ccc(-c2nc(C)c(C(=O)SC)s2)cc1
InChIInChI=1S/C16H19NOS2/c1-4-5-6-12-7-9-13(10-8-12)15-17-11(2)14(20-15)16(18)19-3/h7-10H,4-6H2,1-3H3
InChIKeyCJIHTKMJDYCASD-UHFFFAOYSA-N
XLogP4.96
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Methyl-2-phenyl-1,3-thiazol-5-yl)ethan-1-one
CID 540397
1-(2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl)ethan-1-one
CID 2728459
4-Methyl-2-phenyl-thiazole-5-carboxylic acid
CID 720957
4-Methyl-2-Phenyl-1,3-Thiazole-5-Carboxamide
CID 737887
4-Methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 2763625
4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbohydrazide
CID 2744514
1-[2-(3-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one
CID 3814431
1-(5-Methyl-2-phenyl-1,3-thiazol-4-yl)ethanone
CID 4616789
N'5-(2-methylbut-2-enoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 5703420
N,4-dimethyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 1483672
(E)-3-(dimethylamino)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-propen-1-one
CID 5376566
4-Methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 714543

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate?
The IUPAC name of S-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate (CID 56669953) is S-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate.
What is the SMILES notation for S-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate?
The canonical SMILES for S-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate is CCCCc1ccc(-c2nc(C)c(C(=O)SC)s2)cc1.
What is the InChIKey of S-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate?
The InChIKey is CJIHTKMJDYCASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS2/c1-4-5-6-12-7-9-13(10-8-12)15-17-11(2)14(20-15)16(18)19-3/h7-10H,4-6H2,1-3H3.
What are the key properties of S-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate?
S-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate has a molecular weight of 305.47 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-(4-butylphenyl)-4-methyl-1,3-thiazole-5-carbothioate is sourced from PubChem (CID 56669953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).