3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide

C15H19N5S — CID 64830250

IUPAC3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide
SMILESCN(C)c1nccc(N(C)Cc2cccc(C(N)=S)c2)n1
InChIInChI=1S/C15H19N5S/c1-19(2)15-17-8-7-13(18-15)20(3)10-11-5-4-6-12(9-11)14(16)21/h4-9H,10H2,1-3H3,(H2,16,21)
InChIKeyQGCNHUMHEQZQNE-UHFFFAOYSA-N
MW301.42 g/mol
LogP1.81
Rot. Bonds5

About 3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide

3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide (PubChem CID 64830250) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide
PubChem CID64830250
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide
SMILESCN(C)c1nccc(N(C)Cc2cccc(C(N)=S)c2)n1
InChIInChI=1S/C15H19N5S/c1-19(2)15-17-8-7-13(18-15)20(3)10-11-5-4-6-12(9-11)14(16)21/h4-9H,10H2,1-3H3,(H2,16,21)
InChIKeyQGCNHUMHEQZQNE-UHFFFAOYSA-N
XLogP1.81
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide
CID 62967915
3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide
CID 55140777
3-[[methyl-(5-methylpyridazin-3-yl)amino]methyl]benzenecarbothioamide
CID 106549304
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide
CID 62967600
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189
2-N-[(3-fluorophenyl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine
CID 133382201
4-N-[(3-aminophenyl)methyl]-4-N-ethyl-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 64828920
6-[(3-fluorophenyl)methyl-methylamino]pyridine-2-carbothioamide
CID 64589215
4-N-[(2-aminophenyl)methyl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 64829706
3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 62971074

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide (CID 64830250) is 3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide is CN(C)c1nccc(N(C)Cc2cccc(C(N)=S)c2)n1.
What is the InChIKey of 3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide?
The InChIKey is QGCNHUMHEQZQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-19(2)15-17-8-7-13(18-15)20(3)10-11-5-4-6-12(9-11)14(16)21/h4-9H,10H2,1-3H3,(H2,16,21).
What are the key properties of 3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide?
3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide has a molecular weight of 301.42 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide is sourced from PubChem (CID 64830250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).