1-N-methyl-4-N-(1-sulfanylpiperidin-4-yl)cyclohexane-1,4-diamine

C12H25N3S — CID 123542772

IUPAC1-N-methyl-4-N-(1-sulfanylpiperidin-4-yl)cyclohexane-1,4-diamine
SMILESCNC1CCC(NC2CCN(S)CC2)CC1
InChIInChI=1S/C12H25N3S/c1-13-10-2-4-11(5-3-10)14-12-6-8-15(16)9-7-12/h10-14,16H,2-9H2,1H3
InChIKeyPDHYAGHMFFTFRS-UHFFFAOYSA-N
MW243.42 g/mol
LogP1.42
Rot. Bonds3

About 1-N-methyl-4-N-(1-sulfanylpiperidin-4-yl)cyclohexane-1,4-diamine

1-N-methyl-4-N-(1-sulfanylpiperidin-4-yl)cyclohexane-1,4-diamine (PubChem CID 123542772) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-N-methyl-4-N-(1-sulfanylpiperidin-4-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-methyl-4-N-(1-sulfanylpiperidin-4-yl)cyclohexane-1,4-diamine
PubChem CID123542772
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name1-N-methyl-4-N-(1-sulfanylpiperidin-4-yl)cyclohexane-1,4-diamine
SMILESCNC1CCC(NC2CCN(S)CC2)CC1
InChIInChI=1S/C12H25N3S/c1-13-10-2-4-11(5-3-10)14-12-6-8-15(16)9-7-12/h10-14,16H,2-9H2,1H3
InChIKeyPDHYAGHMFFTFRS-UHFFFAOYSA-N
XLogP1.42
TPSA27.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-fluorocyclobutyl)-1-N-methylcyclohexane-1,4-diamine
CID 170067909
N-cyclopropyl-1-methylazepan-4-amine
CID 65071330
4-N-[4-[(4-aminocyclohexyl)amino]cyclohexyl]cyclohexane-1,4-diamine
CID 158561416
1-cyclopropyl-N-methylpiperidin-4-amine;ethane
CID 142484063
4-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]cyclohexane-1,4-diamine
CID 62319981
N-cyclopentyl-1-methylpiperidin-4-amine;dihydrochloride
CID 53408550
3,3,3-trifluoro-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 60818049
1-(dicyclopropylmethyl)-N-methylpiperidin-4-amine
CID 61482602
N,4-dimethylcyclohexan-1-amine;hydrochloride
CID 18472520
N-methyl-1-[(2-methylpropan-2-yl)oxy]piperidin-4-amine
CID 118680275
4-(methylamino)piperidine-1-sulfinic acid
CID 66960084
N,1-dimethylazepan-4-amine;molecular hydrogen
CID 156821685

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-N-(1-sulfanylpiperidin-4-yl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N-methyl-4-N-(1-sulfanylpiperidin-4-yl)cyclohexane-1,4-diamine (CID 123542772) is 1-N-methyl-4-N-(1-sulfanylpiperidin-4-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-methyl-4-N-(1-sulfanylpiperidin-4-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-methyl-4-N-(1-sulfanylpiperidin-4-yl)cyclohexane-1,4-diamine is CNC1CCC(NC2CCN(S)CC2)CC1.
What is the InChIKey of 1-N-methyl-4-N-(1-sulfanylpiperidin-4-yl)cyclohexane-1,4-diamine?
The InChIKey is PDHYAGHMFFTFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-13-10-2-4-11(5-3-10)14-12-6-8-15(16)9-7-12/h10-14,16H,2-9H2,1H3.
What are the key properties of 1-N-methyl-4-N-(1-sulfanylpiperidin-4-yl)cyclohexane-1,4-diamine?
1-N-methyl-4-N-(1-sulfanylpiperidin-4-yl)cyclohexane-1,4-diamine has a molecular weight of 243.42 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-N-(1-sulfanylpiperidin-4-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 123542772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).