2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol

C18H23NS — CID 89394768

IUPAC2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol
SMILESNC1=C(C2C=CC=CC2)CC(C2=C(S)CCC=C2)CC1
InChIInChI=1S/C18H23NS/c19-17-11-10-14(15-8-4-5-9-18(15)20)12-16(17)13-6-2-1-3-7-13/h1-4,6,8,13-14,20H,5,7,9-12,19H2
InChIKeyFHYMTJTWGJROBD-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.67
Rot. Bonds2

About 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol

2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol (PubChem CID 89394768) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol
PubChem CID89394768
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC Name2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol
SMILESNC1=C(C2C=CC=CC2)CC(C2=C(S)CCC=C2)CC1
InChIInChI=1S/C18H23NS/c19-17-11-10-14(15-8-4-5-9-18(15)20)12-16(17)13-6-2-1-3-7-13/h1-4,6,8,13-14,20H,5,7,9-12,19H2
InChIKeyFHYMTJTWGJROBD-UHFFFAOYSA-N
XLogP4.67
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol with MolForge

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Launch Full Analysis

Related Compounds

4-Methyl-2-(6-methylcyclohexa-1,3-dien-1-yl)cyclohexen-1-amine
CID 71234816
4-Cyclohexa-1,3-dien-1-yl-3-methyl-2-(1-methylcyclohex-3-en-1-yl)cyclohexen-1-amine
CID 71234821
6-Methyl-2-(5-methylcyclohexen-1-yl)cyclohexen-1-amine
CID 71234971
2-[(3S)-3,5-dimethylcyclohexen-1-yl]-3-methylcyclohexen-1-amine
CID 71235714
3,5-Dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine
CID 71235731
2-(8aH-fluoren-9-yl)-3-methylidenecyclopenten-1-amine
CID 88966064
2-Cyclohexa-2,4-dien-1-yl-5-methylcyclohexen-1-amine
CID 89394718
2-Cyclohexa-2,4-dien-1-ylcyclohexen-1-amine
CID 89394723
2-(6-Methylcyclohexa-1,3-dien-1-yl)cyclohexen-1-amine
CID 89394755
5-Amino-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-thiol
CID 89394756
6-[4-Amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol
CID 89394779
(5R)-2-(4-amino-3-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-1,3-diene-1-thiol
CID 89394818

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol?
The IUPAC name of 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol (CID 89394768) is 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol is NC1=C(C2C=CC=CC2)CC(C2=C(S)CCC=C2)CC1.
What is the InChIKey of 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol?
The InChIKey is FHYMTJTWGJROBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c19-17-11-10-14(15-8-4-5-9-18(15)20)12-16(17)13-6-2-1-3-7-13/h1-4,6,8,13-14,20H,5,7,9-12,19H2.
What are the key properties of 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol?
2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol has a molecular weight of 285.46 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-cyclohexa-2,4-dien-1-ylcyclohex-3-en-1-yl)cyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 89394768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).