3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea

C23H26ClN3S — CID 53206744

IUPAC3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2c[nH]c3ccccc23)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C23H26ClN3S/c1-16-11-12-22(20(24)13-16)26-23(28)27(18-7-3-2-4-8-18)15-17-14-25-21-10-6-5-9-19(17)21/h5-6,9-14,18,25H,2-4,7-8,15H2,1H3,(H,26,28)
InChIKeyXWECEYBKIMWCJI-UHFFFAOYSA-N
MW412.00 g/mol
LogP6.66
Rot. Bonds4

About 3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea

3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea (PubChem CID 53206744) has the molecular formula C23H26ClN3S and a molecular weight of 412.00 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea
PubChem CID53206744
Molecular FormulaC23H26ClN3S
Molecular Weight412.00 g/mol
Exact Mass411.15
IUPAC Name3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2c[nH]c3ccccc23)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C23H26ClN3S/c1-16-11-12-22(20(24)13-16)26-23(28)27(18-7-3-2-4-8-18)15-17-14-25-21-10-6-5-9-19(17)21/h5-6,9-14,18,25H,2-4,7-8,15H2,1H3,(H,26,28)
InChIKeyXWECEYBKIMWCJI-UHFFFAOYSA-N
XLogP6.66
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.00
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea?
The IUPAC name of 3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea (CID 53206744) is 3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea is Cc1ccc(NC(=S)N(Cc2c[nH]c3ccccc23)C2CCCCC2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea?
The InChIKey is XWECEYBKIMWCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3S/c1-16-11-12-22(20(24)13-16)26-23(28)27(18-7-3-2-4-8-18)15-17-14-25-21-10-6-5-9-19(17)21/h5-6,9-14,18,25H,2-4,7-8,15H2,1H3,(H,26,28).
What are the key properties of 3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea?
3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea has a molecular weight of 412.00 g/mol, XLogP of 6.66, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)-1-cyclohexyl-1-(1H-indol-3-ylmethyl)thiourea is sourced from PubChem (CID 53206744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).