2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide

C13H13ClN4S — CID 62496023

IUPAC2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide
SMILESCc1nccc(CNc2cccc(Cl)c2C(N)=S)n1
InChIInChI=1S/C13H13ClN4S/c1-8-16-6-5-9(18-8)7-17-11-4-2-3-10(14)12(11)13(15)19/h2-6,17H,7H2,1H3,(H2,15,19)
InChIKeyOEDKFJAJWQQDMP-UHFFFAOYSA-N
MW292.80 g/mol
LogP2.68
Rot. Bonds4

About 2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide

2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide (PubChem CID 62496023) has the molecular formula C13H13ClN4S and a molecular weight of 292.80 g/mol. Its IUPAC name is 2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide
PubChem CID62496023
Molecular FormulaC13H13ClN4S
Molecular Weight292.80 g/mol
Exact Mass292.05
IUPAC Name2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide
SMILESCc1nccc(CNc2cccc(Cl)c2C(N)=S)n1
InChIInChI=1S/C13H13ClN4S/c1-8-16-6-5-9(18-8)7-17-11-4-2-3-10(14)12(11)13(15)19/h2-6,17H,7H2,1H3,(H2,15,19)
InChIKeyOEDKFJAJWQQDMP-UHFFFAOYSA-N
XLogP2.68
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.80
LogP ≤ 52.68
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

3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitroaniline
CID 104835768
2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 62500937
4-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide
CID 62302615
2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
CID 62500756
N-[(2-methylpyrimidin-4-yl)methyl]quinolin-8-amine
CID 62749451
2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747320
2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide
CID 106399671
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708
5-chloro-2-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747144
N-[(2-methylpyrimidin-4-yl)methyl]-2-phenylaniline
CID 62749101
2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62501763
ethyl 2-[(2-methylpyrimidin-4-yl)methylamino]benzoate
CID 62749628

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide (CID 62496023) is 2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide is Cc1nccc(CNc2cccc(Cl)c2C(N)=S)n1.
What is the InChIKey of 2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide?
The InChIKey is OEDKFJAJWQQDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4S/c1-8-16-6-5-9(18-8)7-17-11-4-2-3-10(14)12(11)13(15)19/h2-6,17H,7H2,1H3,(H2,15,19).
What are the key properties of 2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide?
2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide has a molecular weight of 292.80 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 62496023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).