4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide

C13H15N3S2 — CID 81276168

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(Nc2nc(C)c(C)s2)ccc1C(N)=S
InChIInChI=1S/C13H15N3S2/c1-7-6-10(4-5-11(7)12(14)17)16-13-15-8(2)9(3)18-13/h4-6H,1-3H3,(H2,14,17)(H,15,16)
InChIKeyUVDWEMIQWUOXMA-UHFFFAOYSA-N
MW277.42 g/mol
LogP3.45
Rot. Bonds3

About 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide

4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide (PubChem CID 81276168) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide
PubChem CID81276168
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(Nc2nc(C)c(C)s2)ccc1C(N)=S
InChIInChI=1S/C13H15N3S2/c1-7-6-10(4-5-11(7)12(14)17)16-13-15-8(2)9(3)18-13/h4-6H,1-3H3,(H2,14,17)(H,15,16)
InChIKeyUVDWEMIQWUOXMA-UHFFFAOYSA-N
XLogP3.45
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Thiazolamine, 5-ethyl-4-phenyl-
CID 147560
4-Methyl-5-phenyl-thiazol-2-ylamine
CID 244067
2-Amino-4-(4-aminophenyl)thiazole
CID 605564
4-methyl-N-phenyl-1,3-thiazol-2-amine
CID 676722
N-aryl-4-aryl-1,3-thiazole-2-amine, 25
CID 972657
4-isopropyl-N-(naphthalen-1-yl)thiazol-2-amine
CID 9814022
4-tert-butyl-N-(naphthalen-1-yl)thiazol-2-amine
CID 9814340
N-(naphthalen-1-yl)-4-neopentylthiazol-2-amine
CID 9922232
4-tert-butyl-N-o-tolylthiazol-2-amine
CID 44411322
4-methyl-N-(naphthalen-1-yl)thiazol-2-amine
CID 692856
4-tert-butyl-N-phenylthiazol-2-amine
CID 9899450
2-(p-Aminoanilino)-4-phenyl-thiazole
CID 697284

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide (CID 81276168) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide is Cc1cc(Nc2nc(C)c(C)s2)ccc1C(N)=S.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide?
The InChIKey is UVDWEMIQWUOXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-7-6-10(4-5-11(7)12(14)17)16-13-15-8(2)9(3)18-13/h4-6H,1-3H3,(H2,14,17)(H,15,16).
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide has a molecular weight of 277.42 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81276168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).