2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide

C14H22N4S — CID 107546846

IUPAC2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide
SMILESCCC1CCC(N(C)c2nccc(C(N)=S)n2)CC1
InChIInChI=1S/C14H22N4S/c1-3-10-4-6-11(7-5-10)18(2)14-16-9-8-12(17-14)13(15)19/h8-11H,3-7H2,1-2H3,(H2,15,19)
InChIKeySANFHGVSKJHSNL-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.52
Rot. Bonds4

About 2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide

2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide (PubChem CID 107546846) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide
PubChem CID107546846
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide
SMILESCCC1CCC(N(C)c2nccc(C(N)=S)n2)CC1
InChIInChI=1S/C14H22N4S/c1-3-10-4-6-11(7-5-10)18(2)14-16-9-8-12(17-14)13(15)19/h8-11H,3-7H2,1-2H3,(H2,15,19)
InChIKeySANFHGVSKJHSNL-UHFFFAOYSA-N
XLogP2.52
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.52
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-[(4-ethylcyclohexyl)-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546845
2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
CID 107547067
2-[methyl(oxan-4-ylmethyl)amino]pyrimidine-4-carbothioamide
CID 107547492
2-(aminomethyl)-N-(4-ethylcyclohexyl)-N-methylpyridin-4-amine
CID 55125544
2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyrimidine-4-carbothioamide
CID 107547438
2-[methyl(1-methylsulfanylpropan-2-yl)amino]pyrimidine-4-carbothioamide
CID 107547939
2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide
CID 107548219
2-[1-methoxypropan-2-yl(methyl)amino]pyrimidine-4-carbothioamide
CID 107546852
3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide
CID 62894960
2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-4-carbothioamide
CID 107547487
2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
CID 107546802
2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide
CID 107546820

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide (CID 107546846) is 2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide is CCC1CCC(N(C)c2nccc(C(N)=S)n2)CC1.
What is the InChIKey of 2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide?
The InChIKey is SANFHGVSKJHSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-3-10-4-6-11(7-5-10)18(2)14-16-9-8-12(17-14)13(15)19/h8-11H,3-7H2,1-2H3,(H2,15,19).
What are the key properties of 2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide?
2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylcyclohexyl)-methylamino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).