1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea

C26H33N3OS — CID 53206863

IUPAC1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
SMILESCCOc1ccccc1NC(=S)N(Cc1cn(CC)c2ccccc12)C1CCCCC1
InChIInChI=1S/C26H33N3OS/c1-3-28-18-20(22-14-8-10-16-24(22)28)19-29(21-12-6-5-7-13-21)26(31)27-23-15-9-11-17-25(23)30-4-2/h8-11,14-18,21H,3-7,12-13,19H2,1-2H3,(H,27,31)
InChIKeyLZQUGFUSMWOZCH-UHFFFAOYSA-N
MW435.64 g/mol
LogP6.59
Rot. Bonds7

About 1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea

1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea (PubChem CID 53206863) has the molecular formula C26H33N3OS and a molecular weight of 435.64 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
PubChem CID53206863
Molecular FormulaC26H33N3OS
Molecular Weight435.64 g/mol
Exact Mass435.23
IUPAC Name1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
SMILESCCOc1ccccc1NC(=S)N(Cc1cn(CC)c2ccccc12)C1CCCCC1
InChIInChI=1S/C26H33N3OS/c1-3-28-18-20(22-14-8-10-16-24(22)28)19-29(21-12-6-5-7-13-21)26(31)27-23-15-9-11-17-25(23)30-4-2/h8-11,14-18,21H,3-7,12-13,19H2,1-2H3,(H,27,31)
InChIKeyLZQUGFUSMWOZCH-UHFFFAOYSA-N
XLogP6.59
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.64
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-1-[(1-ethylindol-3-yl)methyl]-3-(3-ethylphenyl)thiourea
CID 4115012
1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 4120176
1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea
CID 53206865
1-cycloheptyl-3-(2-ethoxyphenyl)thiourea
CID 19650473
N-[(1-ethylindol-3-yl)methyl]cyclooctanamine
CID 29228709
1-cyclohexyl-3-(4-ethoxyphenyl)-1-[(1-methylindol-3-yl)methyl]urea
CID 6622002
3-[acetyl(cyclohexyl)amino]-N-(2-ethoxyphenyl)propanamide
CID 113116636
2-[cyclopropyl-[2-(1-ethylindol-3-yl)acetyl]amino]acetic acid
CID 119195131
1-cyclohexyl-1-ethyl-3-(2-methylphenyl)thiourea
CID 23931956
1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17132989
3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 23098510
1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 53206895

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea (CID 53206863) is 1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea is CCOc1ccccc1NC(=S)N(Cc1cn(CC)c2ccccc12)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea?
The InChIKey is LZQUGFUSMWOZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3OS/c1-3-28-18-20(22-14-8-10-16-24(22)28)19-29(21-12-6-5-7-13-21)26(31)27-23-15-9-11-17-25(23)30-4-2/h8-11,14-18,21H,3-7,12-13,19H2,1-2H3,(H,27,31).
What are the key properties of 1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea?
1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea has a molecular weight of 435.64 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea is sourced from PubChem (CID 53206863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).