N'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide

C11H21N3S — CID 143163202

IUPACN'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide
SMILESCCCNC1CCC(/N=C(\C)N)=C(S)C1
InChIInChI=1S/C11H21N3S/c1-3-6-13-9-4-5-10(11(15)7-9)14-8(2)12/h9,13,15H,3-7H2,1-2H3,(H2,12,14)
InChIKeyPHMNHSQAVHTQNX-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.06
Rot. Bonds4

About N'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide

N'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide (PubChem CID 143163202) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is N'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide
PubChem CID143163202
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC NameN'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide
SMILESCCCNC1CCC(/N=C(\C)N)=C(S)C1
InChIInChI=1S/C11H21N3S/c1-3-6-13-9-4-5-10(11(15)7-9)14-8(2)12/h9,13,15H,3-7H2,1-2H3,(H2,12,14)
InChIKeyPHMNHSQAVHTQNX-UHFFFAOYSA-N
XLogP2.06
TPSA50.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-methylsulfanyl-4-(propylamino)cyclohexen-1-yl]methanimidamide
CID 143163209

Frequently Asked Questions

What is the IUPAC name of N'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide?
The IUPAC name of N'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide (CID 143163202) is N'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide.
What is the SMILES notation for N'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide?
The canonical SMILES for N'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide is CCCNC1CCC(/N=C(\C)N)=C(S)C1.
What is the InChIKey of N'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide?
The InChIKey is PHMNHSQAVHTQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-3-6-13-9-4-5-10(11(15)7-9)14-8(2)12/h9,13,15H,3-7H2,1-2H3,(H2,12,14).
What are the key properties of N'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide?
N'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide has a molecular weight of 227.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(propylamino)-2-sulfanylcyclohexen-1-yl]ethanimidamide is sourced from PubChem (CID 143163202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).