2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide

C14H24N4S — CID 107547785

IUPAC2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide
SMILESCCCCCC(C)(C)CNc1nccc(C(N)=S)n1
InChIInChI=1S/C14H24N4S/c1-4-5-6-8-14(2,3)10-17-13-16-9-7-11(18-13)12(15)19/h7,9H,4-6,8,10H2,1-3H3,(H2,15,19)(H,16,17,18)
InChIKeyCKGASXOQFFYRCY-UHFFFAOYSA-N
MW280.44 g/mol
LogP3.13
Rot. Bonds8

About 2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide

2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide (PubChem CID 107547785) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is 2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide
PubChem CID107547785
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC Name2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide
SMILESCCCCCC(C)(C)CNc1nccc(C(N)=S)n1
InChIInChI=1S/C14H24N4S/c1-4-5-6-8-14(2,3)10-17-13-16-9-7-11(18-13)12(15)19/h7,9H,4-6,8,10H2,1-3H3,(H2,15,19)(H,16,17,18)
InChIKeyCKGASXOQFFYRCY-UHFFFAOYSA-N
XLogP3.13
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine
CID 115975266
2-[[1-(2-methoxyethyl)cyclopropyl]methylamino]pyrimidine-4-carbothioamide
CID 114112951
2-[2-[ethyl(methyl)amino]ethylamino]pyrimidine-4-carbothioamide
CID 107547316
5-[(4-carbamothioylpyrimidin-2-yl)amino]pentanamide
CID 114162241
2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide
CID 107547443
N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide
CID 107546643
2-(3-cyclopentylpropylamino)pyrimidine-4-carbothioamide
CID 106010222
2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide
CID 106339028
2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide
CID 114125566
2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-4-carbothioamide
CID 114127834
2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide
CID 107548274
2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide
CID 107547347

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide (CID 107547785) is 2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide is CCCCCC(C)(C)CNc1nccc(C(N)=S)n1.
What is the InChIKey of 2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide?
The InChIKey is CKGASXOQFFYRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c1-4-5-6-8-14(2,3)10-17-13-16-9-7-11(18-13)12(15)19/h7,9H,4-6,8,10H2,1-3H3,(H2,15,19)(H,16,17,18).
What are the key properties of 2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide?
2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide has a molecular weight of 280.44 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107547785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).