2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide

C13H20N4S — CID 107547067

IUPAC2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
SMILESCC(C)CCN(c1nccc(C(N)=S)n1)C1CC1
InChIInChI=1S/C13H20N4S/c1-9(2)6-8-17(10-3-4-10)13-15-7-5-11(16-13)12(14)18/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,14,18)
InChIKeyIGFRDCDCRZQZRF-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.13
Rot. Bonds6

About 2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide

2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide (PubChem CID 107547067) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
PubChem CID107547067
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
SMILESCC(C)CCN(c1nccc(C(N)=S)n1)C1CC1
InChIInChI=1S/C13H20N4S/c1-9(2)6-8-17(10-3-4-10)13-15-7-5-11(16-13)12(14)18/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,14,18)
InChIKeyIGFRDCDCRZQZRF-UHFFFAOYSA-N
XLogP2.13
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
CID 107546802
2-[cyclopentyl(3-methylbutyl)amino]pyrimidine-4-carboximidamide
CID 107550615
2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide
CID 107548195
2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide
CID 107546846
2-[cyclopropyl(3-methylbutyl)amino]-6-methylpyridine-4-carbothioamide
CID 114767474
2-chloro-N-cyclopropyl-N-(3-methylbutyl)pyrimidin-4-amine
CID 78989121
2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide
CID 107548219
4-(aminomethyl)-N-cyclopropyl-3-fluoro-N-(3-methylbutyl)pyridin-2-amine
CID 105389659
2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-4-carbothioamide
CID 107547487
4-[cyclopropyl(propyl)amino]pyridine-2-carbothioamide
CID 62925199
5-(aminomethyl)-N-cyclopentyl-4-methyl-N-(3-methylbutyl)pyrimidin-2-amine
CID 83189626
4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide
CID 78974421

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide (CID 107547067) is 2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide is CC(C)CCN(c1nccc(C(N)=S)n1)C1CC1.
What is the InChIKey of 2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide?
The InChIKey is IGFRDCDCRZQZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-9(2)6-8-17(10-3-4-10)13-15-7-5-11(16-13)12(14)18/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,14,18).
What are the key properties of 2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide?
2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide has a molecular weight of 264.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).