N'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide

C11H21N3S — CID 143163209

IUPACN'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide
SMILESCCCNC1CCC(/N=C/N)=C(SC)C1
InChIInChI=1S/C11H21N3S/c1-3-6-13-9-4-5-10(14-8-12)11(7-9)15-2/h8-9,13H,3-7H2,1-2H3,(H2,12,14)
InChIKeyDYVSCBTVROVDEU-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.10
Rot. Bonds5

About N'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide

N'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide (PubChem CID 143163209) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is N'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide.

Molecular Properties

Compound NameN'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide
PubChem CID143163209
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC NameN'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide
SMILESCCCNC1CCC(/N=C/N)=C(SC)C1
InChIInChI=1S/C11H21N3S/c1-3-6-13-9-4-5-10(14-8-12)11(7-9)15-2/h8-9,13H,3-7H2,1-2H3,(H2,12,14)
InChIKeyDYVSCBTVROVDEU-UHFFFAOYSA-N
XLogP2.10
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide
CID 143163202
N'-(4-amino-2-methylsulfanylcyclohexen-1-yl)methanimidamide
CID 143163208
2-(aminomethylsulfanyl)-1-N-methylcyclohexene-1,4-diamine
CID 143653340
(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

Frequently Asked Questions

What is the IUPAC name of N'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide?
The IUPAC name of N'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide (CID 143163209) is N'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide.
What is the SMILES notation for N'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide?
The canonical SMILES for N'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide is CCCNC1CCC(/N=C/N)=C(SC)C1.
What is the InChIKey of N'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide?
The InChIKey is DYVSCBTVROVDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-3-6-13-9-4-5-10(14-8-12)11(7-9)15-2/h8-9,13H,3-7H2,1-2H3,(H2,12,14).
What are the key properties of N'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide?
N'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide has a molecular weight of 227.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide is sourced from PubChem (CID 143163209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).