5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide

C12H12ClN3S2 — CID 62493698

IUPAC5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
SMILESCc1ncc(CNc2ccc(Cl)cc2C(N)=S)s1
InChIInChI=1S/C12H12ClN3S2/c1-7-15-5-9(18-7)6-16-11-3-2-8(13)4-10(11)12(14)17/h2-5,16H,6H2,1H3,(H2,14,17)
InChIKeySPHQOWFVZMDWSI-UHFFFAOYSA-N
MW297.84 g/mol
LogP3.35
Rot. Bonds4

About 5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide

5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide (PubChem CID 62493698) has the molecular formula C12H12ClN3S2 and a molecular weight of 297.84 g/mol. Its IUPAC name is 5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
PubChem CID62493698
Molecular FormulaC12H12ClN3S2
Molecular Weight297.84 g/mol
Exact Mass297.02
IUPAC Name5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
SMILESCc1ncc(CNc2ccc(Cl)cc2C(N)=S)s1
InChIInChI=1S/C12H12ClN3S2/c1-7-15-5-9(18-7)6-16-11-3-2-8(13)4-10(11)12(14)17/h2-5,16H,6H2,1H3,(H2,14,17)
InChIKeySPHQOWFVZMDWSI-UHFFFAOYSA-N
XLogP3.35
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.84
LogP ≤ 53.35
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

2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
CID 107934717
5-chloro-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941064
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]pyridazine-4-carbothioamide
CID 80511243
2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868744
5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 62492832
2,5-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 39855023
5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 61225336
3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941535
6-chloro-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
CID 107266335
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,5-dimethoxybenzenecarbothioamide
CID 168580701
3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 63092764
4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 65243824

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide (CID 62493698) is 5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide is Cc1ncc(CNc2ccc(Cl)cc2C(N)=S)s1.
What is the InChIKey of 5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide?
The InChIKey is SPHQOWFVZMDWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S2/c1-7-15-5-9(18-7)6-16-11-3-2-8(13)4-10(11)12(14)17/h2-5,16H,6H2,1H3,(H2,14,17).
What are the key properties of 5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide?
5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide has a molecular weight of 297.84 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 62493698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).