2-(3-chloroanilino)pyrimidine-4-carbothioamide

C11H9ClN4S — CID 107546376

IUPAC2-(3-chloroanilino)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C11H9ClN4S/c12-7-2-1-3-8(6-7)15-11-14-5-4-9(16-11)10(13)17/h1-6H,(H2,13,17)(H,14,15,16)
InChIKeyVFJYKEQKAPWULY-UHFFFAOYSA-N
MW264.74 g/mol
LogP2.51
Rot. Bonds3

About 2-(3-chloroanilino)pyrimidine-4-carbothioamide

2-(3-chloroanilino)pyrimidine-4-carbothioamide (PubChem CID 107546376) has the molecular formula C11H9ClN4S and a molecular weight of 264.74 g/mol. Its IUPAC name is 2-(3-chloroanilino)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(3-chloroanilino)pyrimidine-4-carbothioamide
PubChem CID107546376
Molecular FormulaC11H9ClN4S
Molecular Weight264.74 g/mol
Exact Mass264.02
IUPAC Name2-(3-chloroanilino)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C11H9ClN4S/c12-7-2-1-3-8(6-7)15-11-14-5-4-9(16-11)10(13)17/h1-6H,(H2,13,17)(H,14,15,16)
InChIKeyVFJYKEQKAPWULY-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

2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide
CID 107546513
2-[3-(dimethylamino)anilino]pyrimidine-4-carbothioamide
CID 107547845
2-(naphthalen-2-ylamino)pyrimidine-4-carbothioamide
CID 107547161
2-(4-fluoroanilino)pyrimidine-4-carbothioamide
CID 107546384
2-(3-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316131
2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide
CID 107546320
2-(3-chloro-4-methylanilino)-N-(3-chlorophenyl)pyrimidine-4-carboxamide
CID 109316874
2-(3-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109316816
2-(3-chloroanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109309818
4-[2-(aminomethyl)-4-pyridinyl]-N-(3-chlorophenyl)pyrimidin-2-amine
CID 67365498
ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316861
2-(3-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109309906

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(3-chloroanilino)pyrimidine-4-carbothioamide (CID 107546376) is 2-(3-chloroanilino)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(3-chloroanilino)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(3-chloroanilino)pyrimidine-4-carbothioamide is NC(=S)c1ccnc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 2-(3-chloroanilino)pyrimidine-4-carbothioamide?
The InChIKey is VFJYKEQKAPWULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4S/c12-7-2-1-3-8(6-7)15-11-14-5-4-9(16-11)10(13)17/h1-6H,(H2,13,17)(H,14,15,16).
What are the key properties of 2-(3-chloroanilino)pyrimidine-4-carbothioamide?
2-(3-chloroanilino)pyrimidine-4-carbothioamide 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 2-(3-chloroanilino)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).