5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide

C11H9ClN4S — CID 107588817

IUPAC5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1Nc1cncnc1
InChIInChI=1S/C11H9ClN4S/c12-7-1-2-10(9(3-7)11(13)17)16-8-4-14-6-15-5-8/h1-6,16H,(H2,13,17)
InChIKeyUOJJRROEQZGFHI-UHFFFAOYSA-N
MW264.74 g/mol
LogP2.51
Rot. Bonds3

About 5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide

5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide (PubChem CID 107588817) has the molecular formula C11H9ClN4S and a molecular weight of 264.74 g/mol. Its IUPAC name is 5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide
PubChem CID107588817
Molecular FormulaC11H9ClN4S
Molecular Weight264.74 g/mol
Exact Mass264.02
IUPAC Name5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1Nc1cncnc1
InChIInChI=1S/C11H9ClN4S/c12-7-1-2-10(9(3-7)11(13)17)16-8-4-14-6-15-5-8/h1-6,16H,(H2,13,17)
InChIKeyUOJJRROEQZGFHI-UHFFFAOYSA-N
XLogP2.51
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 52.51
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-(pyrimidin-5-ylamino)pyridine-4-carbothioamide
CID 107588810
5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289
5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 62494355
5-chloro-2-(2,3-dichloroanilino)benzenecarbothioamide
CID 63518190
5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide
CID 63518350
5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide
CID 115377728
5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
CID 62494029
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997
5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635512
5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 79044071
4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
CID 55222534

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide (CID 107588817) is 5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide is NC(=S)c1cc(Cl)ccc1Nc1cncnc1.
What is the InChIKey of 5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide?
The InChIKey is UOJJRROEQZGFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4S/c12-7-1-2-10(9(3-7)11(13)17)16-8-4-14-6-15-5-8/h1-6,16H,(H2,13,17).
What are the key properties of 5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide?
5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide has a molecular weight of 264.74 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide is sourced from PubChem (CID 107588817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).