4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide

C11H11N5S — CID 114111088

IUPAC4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(NCc2ccncn2)ccn1
InChIInChI=1S/C11H11N5S/c12-11(17)10-5-8(2-4-14-10)15-6-9-1-3-13-7-16-9/h1-5,7H,6H2,(H2,12,17)(H,14,15)
InChIKeyHUGZXGDSJYKJGB-UHFFFAOYSA-N
MW245.31 g/mol
LogP1.12
Rot. Bonds4

About 4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide

4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide (PubChem CID 114111088) has the molecular formula C11H11N5S and a molecular weight of 245.31 g/mol. Its IUPAC name is 4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide
PubChem CID114111088
Molecular FormulaC11H11N5S
Molecular Weight245.31 g/mol
Exact Mass245.07
IUPAC Name4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(NCc2ccncn2)ccn1
InChIInChI=1S/C11H11N5S/c12-11(17)10-5-8(2-4-14-10)15-6-9-1-3-13-7-16-9/h1-5,7H,6H2,(H2,12,17)(H,14,15)
InChIKeyHUGZXGDSJYKJGB-UHFFFAOYSA-N
XLogP1.12
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,2-difluoroethylamino)pyridine-2-carbothioamide
CID 115407232
4-[(5-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 106010377
4-(methylamino)pyridine-2-carbothioamide
CID 62926395
2-methyl-5-(pyrimidin-4-ylmethylamino)phenol
CID 107699875
4-(quinolin-8-ylmethylamino)pyridine-2-carbothioamide
CID 81426601
4-(5-methoxypentylamino)pyridine-2-carbothioamide
CID 114130390
4-(2-cyclopentylethylamino)pyridine-2-carbothioamide
CID 62926085
ethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate
CID 62925037
4-(pyrimidin-4-ylmethylamino)benzoic acid
CID 55210671
5-methyl-N-(pyrimidin-4-ylmethyl)pyridin-3-amine
CID 107584713
4-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-2-carbothioamide
CID 62926454
2-[(2-carbamothioyl-4-pyridinyl)amino]-N-cyclopropylacetamide
CID 62924859

Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide?
The IUPAC name of 4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide (CID 114111088) is 4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide?
The canonical SMILES for 4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide is NC(=S)c1cc(NCc2ccncn2)ccn1.
What is the InChIKey of 4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide?
The InChIKey is HUGZXGDSJYKJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S/c12-11(17)10-5-8(2-4-14-10)15-6-9-1-3-13-7-16-9/h1-5,7H,6H2,(H2,12,17)(H,14,15).
What are the key properties of 4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide?
4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide has a molecular weight of 245.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-4-ylmethylamino)pyridine-2-carbothioamide is sourced from PubChem (CID 114111088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).