6-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carbothioamide

C14H21N3S — CID 54948080

IUPAC6-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carbothioamide
SMILESCC1CCCC(N(C)c2ccc(C(N)=S)cn2)C1
InChIInChI=1S/C14H21N3S/c1-10-4-3-5-12(8-10)17(2)13-7-6-11(9-16-13)14(15)18/h6-7,9-10,12H,3-5,8H2,1-2H3,(H2,15,18)
InChIKeyABWNNJNOHDSTHU-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.73
Rot. Bonds3

About 6-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carbothioamide

6-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carbothioamide (PubChem CID 54948080) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 6-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carbothioamide
PubChem CID54948080
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name6-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carbothioamide
SMILESCC1CCCC(N(C)c2ccc(C(N)=S)cn2)C1
InChIInChI=1S/C14H21N3S/c1-10-4-3-5-12(8-10)17(2)13-7-6-11(9-16-13)14(15)18/h6-7,9-10,12H,3-5,8H2,1-2H3,(H2,15,18)
InChIKeyABWNNJNOHDSTHU-UHFFFAOYSA-N
XLogP2.73
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carbothioamide?
The IUPAC name of 6-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carbothioamide (CID 54948080) is 6-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carbothioamide.
What is the SMILES notation for 6-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carbothioamide?
The canonical SMILES for 6-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carbothioamide is CC1CCCC(N(C)c2ccc(C(N)=S)cn2)C1.
What is the InChIKey of 6-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carbothioamide?
The InChIKey is ABWNNJNOHDSTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-10-4-3-5-12(8-10)17(2)13-7-6-11(9-16-13)14(15)18/h6-7,9-10,12H,3-5,8H2,1-2H3,(H2,15,18).
What are the key properties of 6-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carbothioamide?
6-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carbothioamide has a molecular weight of 263.41 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carbothioamide is sourced from PubChem (CID 54948080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).