(4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine

C11H23N3S — CID 143653343

IUPAC(4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine
SMILESCCCN[C@H]1CCC(NC)=C(SCN)C1
InChIInChI=1S/C11H23N3S/c1-3-6-14-9-4-5-10(13-2)11(7-9)15-8-12/h9,13-14H,3-8,12H2,1-2H3/t9-/m0/s1
InChIKeyJMDMDWNUGTYGLO-VIFPVBQESA-N
MW229.39 g/mol
LogP1.62
Rot. Bonds6

About (4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine

(4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine (PubChem CID 143653343) has the molecular formula C11H23N3S and a molecular weight of 229.39 g/mol. Its IUPAC name is (4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine.

Molecular Properties

Compound Name(4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine
PubChem CID143653343
Molecular FormulaC11H23N3S
Molecular Weight229.39 g/mol
Exact Mass229.16
IUPAC Name(4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine
SMILESCCCN[C@H]1CCC(NC)=C(SCN)C1
InChIInChI=1S/C11H23N3S/c1-3-6-14-9-4-5-10(13-2)11(7-9)15-8-12/h9,13-14H,3-8,12H2,1-2H3/t9-/m0/s1
InChIKeyJMDMDWNUGTYGLO-VIFPVBQESA-N
XLogP1.62
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 51.62
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

Methyl 2-(cyclohexylamino)cyclopentene-1-carbodithioate
CID 92017290
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
6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride
CID 69036823
2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
CID 89250595
Ethane;2-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole
CID 142366117
N'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide
CID 143163209
2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine
CID 143653340
(4S)-2-(aminomethylsulfanyl)-4-N-propylcyclohexene-1,4-diamine
CID 143653342
(6S)-3-methyl-6-N-propyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine
CID 143653344
(4S)-2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine
CID 143653348

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine?
The IUPAC name of (4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine (CID 143653343) is (4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine.
What is the SMILES notation for (4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine?
The canonical SMILES for (4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine is CCCN[C@H]1CCC(NC)=C(SCN)C1.
What is the InChIKey of (4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine?
The InChIKey is JMDMDWNUGTYGLO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H23N3S/c1-3-6-14-9-4-5-10(13-2)11(7-9)15-8-12/h9,13-14H,3-8,12H2,1-2H3/t9-/m0/s1.
What are the key properties of (4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine?
(4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine has a molecular weight of 229.39 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(aminomethylsulfanyl)-1-N-methyl-4-N-propylcyclohexene-1,4-diamine is sourced from PubChem (CID 143653343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).