3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide

C14H16N4S — CID 62967915

IUPAC3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide
SMILESCc1nccc(N(C)Cc2cccc(C(N)=S)c2)n1
InChIInChI=1S/C14H16N4S/c1-10-16-7-6-13(17-10)18(2)9-11-4-3-5-12(8-11)14(15)19/h3-8H,9H2,1-2H3,(H2,15,19)
InChIKeyYGKBCFDGHXODTH-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.06
Rot. Bonds4

About 3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide

3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide (PubChem CID 62967915) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide
PubChem CID62967915
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide
SMILESCc1nccc(N(C)Cc2cccc(C(N)=S)c2)n1
InChIInChI=1S/C14H16N4S/c1-10-16-7-6-13(17-10)18(2)9-11-4-3-5-12(8-11)14(15)19/h3-8H,9H2,1-2H3,(H2,15,19)
InChIKeyYGKBCFDGHXODTH-UHFFFAOYSA-N
XLogP2.06
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide (CID 62967915) is 3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide is Cc1nccc(N(C)Cc2cccc(C(N)=S)c2)n1.
What is the InChIKey of 3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide?
The InChIKey is YGKBCFDGHXODTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-10-16-7-6-13(17-10)18(2)9-11-4-3-5-12(8-11)14(15)19/h3-8H,9H2,1-2H3,(H2,15,19).
What are the key properties of 3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide?
3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide has a molecular weight of 272.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 62967915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).