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

C13H15N3S2 — CID 107928676

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(Nc2nc(C)c(C)s2)c(C(N)=S)c1
InChIInChI=1S/C13H15N3S2/c1-7-4-5-11(10(6-7)12(14)17)16-13-15-8(2)9(3)18-13/h4-6H,1-3H3,(H2,14,17)(H,15,16)
InChIKeyNLBOQNZNYURSIW-UHFFFAOYSA-N
MW277.42 g/mol
LogP3.45
Rot. Bonds3

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

2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-methylbenzenecarbothioamide (PubChem CID 107928676) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-methylbenzenecarbothioamide
PubChem CID107928676
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(Nc2nc(C)c(C)s2)c(C(N)=S)c1
InChIInChI=1S/C13H15N3S2/c1-7-4-5-11(10(6-7)12(14)17)16-13-15-8(2)9(3)18-13/h4-6H,1-3H3,(H2,14,17)(H,15,16)
InChIKeyNLBOQNZNYURSIW-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-methylbenzenecarbothioamide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-methylbenzenecarbothioamide (CID 107928676) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-methylbenzenecarbothioamide is Cc1ccc(Nc2nc(C)c(C)s2)c(C(N)=S)c1.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-methylbenzenecarbothioamide?
The InChIKey is NLBOQNZNYURSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-7-4-5-11(10(6-7)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 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-methylbenzenecarbothioamide?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-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 2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107928676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).