1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione

C9H12ClNS — CID 123237593

IUPAC1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione
SMILES[H]/N=C(\C(C)=S)C1CC=C(Cl)CC1
InChIInChI=1S/C9H12ClNS/c1-6(12)9(11)7-2-4-8(10)5-3-7/h4,7,11H,2-3,5H2,1H3/b11-9+
InChIKeyDKSRAMJKIWRLMV-PKNBQFBNSA-N
MW201.72 g/mol
LogP3.32
Rot. Bonds2

About 1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione

1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione (PubChem CID 123237593) has the molecular formula C9H12ClNS and a molecular weight of 201.72 g/mol. Its IUPAC name is 1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione.

Molecular Properties

Compound Name1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione
PubChem CID123237593
Molecular FormulaC9H12ClNS
Molecular Weight201.72 g/mol
Exact Mass201.04
IUPAC Name1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione
SMILES[H]/N=C(\C(C)=S)C1CC=C(Cl)CC1
InChIInChI=1S/C9H12ClNS/c1-6(12)9(11)7-2-4-8(10)5-3-7/h4,7,11H,2-3,5H2,1H3/b11-9+
InChIKeyDKSRAMJKIWRLMV-PKNBQFBNSA-N
XLogP3.32
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.72
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-Chloro-5-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123473065
2-[3-Chloro-5-(trifluoromethyl)cyclohex-3-en-1-yl]-2-iminoethanethial
CID 123695743
2-(3-Chloro-2-fluorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123919310
5-Chloro-4-ethylcyclohex-2-en-1-imine
CID 91190445
2-(4-Chlorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123183372
2-(3-Chlorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123192467
2-(3,5-Dichlorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123316075
2-(4,5-Dichlorocyclohex-3-en-1-yl)-2-iminoethanethial
CID 123441398
2-(3-Chloro-4-methylcyclohex-3-en-1-yl)-2-iminoethanethial
CID 123683660
2-Imino-2-(4,5,6-trichlorocyclohex-3-en-1-yl)ethanethial
CID 123911831
6-Ethanimidoylcyclohexene-1-thiol
CID 141946909

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione?
The IUPAC name of 1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione (CID 123237593) is 1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione.
What is the SMILES notation for 1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione?
The canonical SMILES for 1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione is [H]/N=C(\C(C)=S)C1CC=C(Cl)CC1.
What is the InChIKey of 1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione?
The InChIKey is DKSRAMJKIWRLMV-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H12ClNS/c1-6(12)9(11)7-2-4-8(10)5-3-7/h4,7,11H,2-3,5H2,1H3/b11-9+.
What are the key properties of 1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione?
1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione has a molecular weight of 201.72 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorocyclohex-3-en-1-yl)-1-iminopropane-2-thione is sourced from PubChem (CID 123237593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).