5-amino-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-thiol

C20H27NS — CID 89394756

IUPAC5-amino-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-thiol
SMILESCC1CC=CC=C1C1=C(N)CCC(C2(C)CC=CCC2)=C1S
InChIInChI=1S/C20H27NS/c1-14-8-4-5-9-15(14)18-17(21)11-10-16(19(18)22)20(2)12-6-3-7-13-20/h3-6,9,14,22H,7-8,10-13,21H2,1-2H3
InChIKeySOKVRWBKMBYXOS-UHFFFAOYSA-N
MW313.51 g/mol
LogP5.45
Rot. Bonds2

About 5-amino-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-thiol

5-amino-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-thiol (PubChem CID 89394756) has the molecular formula C20H27NS and a molecular weight of 313.51 g/mol. Its IUPAC name is 5-amino-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-thiol.

Molecular Properties

Compound Name5-amino-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-thiol
PubChem CID89394756
Molecular FormulaC20H27NS
Molecular Weight313.51 g/mol
Exact Mass313.19
IUPAC Name5-amino-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-thiol
SMILESCC1CC=CC=C1C1=C(N)CCC(C2(C)CC=CCC2)=C1S
InChIInChI=1S/C20H27NS/c1-14-8-4-5-9-15(14)18-17(21)11-10-16(19(18)22)20(2)12-6-3-7-13-20/h3-6,9,14,22H,7-8,10-13,21H2,1-2H3
InChIKeySOKVRWBKMBYXOS-UHFFFAOYSA-N
XLogP5.45
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.51
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-thiol?
The IUPAC name of 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) is 5-amino-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-thiol.
What is the SMILES notation for 5-amino-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-thiol?
The canonical SMILES for 5-amino-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-thiol is CC1CC=CC=C1C1=C(N)CCC(C2(C)CC=CCC2)=C1S.
What is the InChIKey of 5-amino-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-thiol?
The InChIKey is SOKVRWBKMBYXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NS/c1-14-8-4-5-9-15(14)18-17(21)11-10-16(19(18)22)20(2)12-6-3-7-13-20/h3-6,9,14,22H,7-8,10-13,21H2,1-2H3.
What are the key properties of 5-amino-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-thiol?
5-amino-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-thiol has a molecular weight of 313.51 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(6-methylcyclohexa-1,3-dien-1-yl)-2-(1-methylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-thiol is sourced from PubChem (CID 89394756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).