3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide

C13H13ClN4OS — CID 80758712

IUPAC3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide
SMILESCOc1ncc(Cl)c(N(C)c2cccc(C(N)=S)c2)n1
InChIInChI=1S/C13H13ClN4OS/c1-18(9-5-3-4-8(6-9)11(15)20)12-10(14)7-16-13(17-12)19-2/h3-7H,1-2H3,(H2,15,20)
InChIKeyGFRFPASQTYTNGE-UHFFFAOYSA-N
MW308.79 g/mol
LogP2.54
Rot. Bonds4

About 3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide

3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide (PubChem CID 80758712) has the molecular formula C13H13ClN4OS and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide
PubChem CID80758712
Molecular FormulaC13H13ClN4OS
Molecular Weight308.79 g/mol
Exact Mass308.05
IUPAC Name3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide
SMILESCOc1ncc(Cl)c(N(C)c2cccc(C(N)=S)c2)n1
InChIInChI=1S/C13H13ClN4OS/c1-18(9-5-3-4-8(6-9)11(15)20)12-10(14)7-16-13(17-12)19-2/h3-7H,1-2H3,(H2,15,20)
InChIKeyGFRFPASQTYTNGE-UHFFFAOYSA-N
XLogP2.54
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide?
The IUPAC name of 3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide (CID 80758712) is 3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide is COc1ncc(Cl)c(N(C)c2cccc(C(N)=S)c2)n1.
What is the InChIKey of 3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide?
The InChIKey is GFRFPASQTYTNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4OS/c1-18(9-5-3-4-8(6-9)11(15)20)12-10(14)7-16-13(17-12)19-2/h3-7H,1-2H3,(H2,15,20).
What are the key properties of 3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide?
3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide has a molecular weight of 308.79 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 80758712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).