2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine

C8H17N3S — CID 143653340

IUPAC2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine
SMILESCNC1=C(SCN)CC(N)CC1
InChIInChI=1S/C8H17N3S/c1-11-7-3-2-6(10)4-8(7)12-5-9/h6,11H,2-5,9-10H2,1H3
InChIKeyIYUAKMMCNAJYNA-UHFFFAOYSA-N
MW187.31 g/mol
LogP0.58
Rot. Bonds3

About 2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine

2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine (PubChem CID 143653340) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine.

Molecular Properties

Compound Name2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine
PubChem CID143653340
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine
SMILESCNC1=C(SCN)CC(N)CC1
InChIInChI=1S/C8H17N3S/c1-11-7-3-2-6(10)4-8(7)12-5-9/h6,11H,2-5,9-10H2,1H3
InChIKeyIYUAKMMCNAJYNA-UHFFFAOYSA-N
XLogP0.58
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-methylsulfanylcyclohexen-1-amine
CID 67489668
2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine
CID 67599590
6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
CID 69032494
N'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide
CID 143163209
(4S)-2-(aminomethylsulfanyl)-4-N-propylcyclohexene-1,4-diamine
CID 143653342
(4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine
CID 143653343
(4S)-2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine
CID 143653348
Methyl-(2-methylsulfanylcyclohexen-1-yl)azanium
CID 144455649
2,5-Dimethyl-4-pentyl-2,3-dihydro-1,3-thiazole;ethane
CID 145443768
2,5-Dimethyl-4-pentyl-2,3-dihydro-1,3-thiazole;ethane
CID 145443921
2-(Methylaminomethylsulfanyl)cyclohexen-1-amine
CID 148204146
(6R)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
CID 163902377

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine?
The IUPAC name of 2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine (CID 143653340) is 2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine.
What is the SMILES notation for 2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine?
The canonical SMILES for 2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine is CNC1=C(SCN)CC(N)CC1.
What is the InChIKey of 2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine?
The InChIKey is IYUAKMMCNAJYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-11-7-3-2-6(10)4-8(7)12-5-9/h6,11H,2-5,9-10H2,1H3.
What are the key properties of 2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine?
2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine has a molecular weight of 187.31 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine is sourced from PubChem (CID 143653340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).