3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol

C24H27NS2 — CID 167217994

IUPAC3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol
SMILESCC1CCC(C#Cc2ccc(C3=CC=C(N=C=S)CC(C)(S)C3)cc2)CC1
InChIInChI=1S/C24H27NS2/c1-18-3-5-19(6-4-18)7-8-20-9-11-21(12-10-20)22-13-14-23(25-17-26)16-24(2,27)15-22/h9-14,18-19,27H,3-6,15-16H2,1-2H3
InChIKeyUPGKCERHVQSUKF-UHFFFAOYSA-N
MW393.62 g/mol
LogP6.72
Rot. Bonds2

About 3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol

3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol (PubChem CID 167217994) has the molecular formula C24H27NS2 and a molecular weight of 393.62 g/mol. Its IUPAC name is 3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol.

Molecular Properties

Compound Name3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol
PubChem CID167217994
Molecular FormulaC24H27NS2
Molecular Weight393.62 g/mol
Exact Mass393.16
IUPAC Name3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol
SMILESCC1CCC(C#Cc2ccc(C3=CC=C(N=C=S)CC(C)(S)C3)cc2)CC1
InChIInChI=1S/C24H27NS2/c1-18-3-5-19(6-4-18)7-8-20-9-11-21(12-10-20)22-13-14-23(25-17-26)16-24(2,27)15-22/h9-14,18-19,27H,3-6,15-16H2,1-2H3
InChIKeyUPGKCERHVQSUKF-UHFFFAOYSA-N
XLogP6.72
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol?
The IUPAC name of 3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol (CID 167217994) is 3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol.
What is the SMILES notation for 3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol?
The canonical SMILES for 3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol is CC1CCC(C#Cc2ccc(C3=CC=C(N=C=S)CC(C)(S)C3)cc2)CC1.
What is the InChIKey of 3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol?
The InChIKey is UPGKCERHVQSUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NS2/c1-18-3-5-19(6-4-18)7-8-20-9-11-21(12-10-20)22-13-14-23(25-17-26)16-24(2,27)15-22/h9-14,18-19,27H,3-6,15-16H2,1-2H3.
What are the key properties of 3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol?
3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol has a molecular weight of 393.62 g/mol, XLogP of 6.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-1-methyl-6-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]cyclohepta-3,5-diene-1-thiol is sourced from PubChem (CID 167217994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).