2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide

C12H18N4OS — CID 107548195

IUPAC2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(N(CCCO)C2CCC2)n1
InChIInChI=1S/C12H18N4OS/c13-11(18)10-5-6-14-12(15-10)16(7-2-8-17)9-3-1-4-9/h5-6,9,17H,1-4,7-8H2,(H2,13,18)
InChIKeyDNILREFILKUYMJ-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.85
Rot. Bonds6

About 2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide

2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide (PubChem CID 107548195) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide
PubChem CID107548195
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(N(CCCO)C2CCC2)n1
InChIInChI=1S/C12H18N4OS/c13-11(18)10-5-6-14-12(15-10)16(7-2-8-17)9-3-1-4-9/h5-6,9,17H,1-4,7-8H2,(H2,13,18)
InChIKeyDNILREFILKUYMJ-UHFFFAOYSA-N
XLogP0.85
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-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

2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
CID 107547067
2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide
CID 107546750
3-[(2-aminopyrimidin-4-yl)-cyclobutylamino]propan-1-ol
CID 102875612
4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide
CID 102862592
3-[[4-(aminomethyl)-3-chloro-2-pyridinyl]-cyclobutylamino]propan-1-ol
CID 107055806
2-[cyclopentyl(3-methylbutyl)amino]pyrimidine-4-carboximidamide
CID 107550615
2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide
CID 107546846
2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide
CID 107548274
N-(3-bromopropyl)-N-cyclobutyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 102871356
2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-4-carbothioamide
CID 107547487
5-[cyclobutyl(3-hydroxypropyl)amino]-N'-hydroxypyridine-2-carboximidamide
CID 136865121
3-[cyclobutyl-(5,6-diethyl-1,2,4-triazin-3-yl)amino]propan-1-ol
CID 102868602

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide (CID 107548195) is 2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide is NC(=S)c1ccnc(N(CCCO)C2CCC2)n1.
What is the InChIKey of 2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide?
The InChIKey is DNILREFILKUYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c13-11(18)10-5-6-14-12(15-10)16(7-2-8-17)9-3-1-4-9/h5-6,9,17H,1-4,7-8H2,(H2,13,18).
What are the key properties of 2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide?
2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide has a molecular weight of 266.37 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107548195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).