1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea

C26H33N3S — CID 4115012

IUPAC1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea
SMILESCCc1cccc(NC(=S)N(Cc2cn(CC)c3ccccc23)C2CCCCC2)c1
InChIInChI=1S/C26H33N3S/c1-3-20-11-10-12-22(17-20)27-26(30)29(23-13-6-5-7-14-23)19-21-18-28(4-2)25-16-9-8-15-24(21)25/h8-12,15-18,23H,3-7,13-14,19H2,1-2H3,(H,27,30)
InChIKeyTXHWNBVKPZDCBL-UHFFFAOYSA-N
MW419.64 g/mol
LogP6.76
Rot. Bonds6

About 1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea

1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea (PubChem CID 4115012) has the molecular formula C26H33N3S and a molecular weight of 419.64 g/mol. Its IUPAC name is 1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea
PubChem CID4115012
Molecular FormulaC26H33N3S
Molecular Weight419.64 g/mol
Exact Mass419.24
IUPAC Name1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea
SMILESCCc1cccc(NC(=S)N(Cc2cn(CC)c3ccccc23)C2CCCCC2)c1
InChIInChI=1S/C26H33N3S/c1-3-20-11-10-12-22(17-20)27-26(30)29(23-13-6-5-7-14-23)19-21-18-28(4-2)25-16-9-8-15-24(21)25/h8-12,15-18,23H,3-7,13-14,19H2,1-2H3,(H,27,30)
InChIKeyTXHWNBVKPZDCBL-UHFFFAOYSA-N
XLogP6.76
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.64
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea?
The IUPAC name of 1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea (CID 4115012) is 1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea.
What is the SMILES notation for 1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea?
The canonical SMILES for 1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea is CCc1cccc(NC(=S)N(Cc2cn(CC)c3ccccc23)C2CCCCC2)c1.
What is the InChIKey of 1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea?
The InChIKey is TXHWNBVKPZDCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3S/c1-3-20-11-10-12-22(17-20)27-26(30)29(23-13-6-5-7-14-23)19-21-18-28(4-2)25-16-9-8-15-24(21)25/h8-12,15-18,23H,3-7,13-14,19H2,1-2H3,(H,27,30).
What are the key properties of 1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea?
1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea has a molecular weight of 419.64 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea is sourced from PubChem (CID 4115012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).