N-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine

C20H23N3S — CID 165409647

IUPACN-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine
SMILESCn1ncc2c(NSc3ccc(C4CCCCC4)cc3)cccc21
InChIInChI=1S/C20H23N3S/c1-23-20-9-5-8-19(18(20)14-21-23)22-24-17-12-10-16(11-13-17)15-6-3-2-4-7-15/h5,8-15,22H,2-4,6-7H2,1H3
InChIKeyPQJZFLQOAXVWSM-UHFFFAOYSA-N
MW337.49 g/mol
LogP5.74
Rot. Bonds4

About N-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine

N-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine (PubChem CID 165409647) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine
PubChem CID165409647
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC NameN-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine
SMILESCn1ncc2c(NSc3ccc(C4CCCCC4)cc3)cccc21
InChIInChI=1S/C20H23N3S/c1-23-20-9-5-8-19(18(20)14-21-23)22-24-17-12-10-16(11-13-17)15-6-3-2-4-7-15/h5,8-15,22H,2-4,6-7H2,1H3
InChIKeyPQJZFLQOAXVWSM-UHFFFAOYSA-N
XLogP5.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.49
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine?
The IUPAC name of N-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine (CID 165409647) is N-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine.
What is the SMILES notation for N-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine?
The canonical SMILES for N-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine is Cn1ncc2c(NSc3ccc(C4CCCCC4)cc3)cccc21.
What is the InChIKey of N-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine?
The InChIKey is PQJZFLQOAXVWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-23-20-9-5-8-19(18(20)14-21-23)22-24-17-12-10-16(11-13-17)15-6-3-2-4-7-15/h5,8-15,22H,2-4,6-7H2,1H3.
What are the key properties of N-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine?
N-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine has a molecular weight of 337.49 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)sulfanyl-1-methylindazol-4-amine is sourced from PubChem (CID 165409647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).