1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea

C17H26N2OS — CID 13332077

IUPAC1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea
SMILESCCOCCN(C(=S)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C17H26N2OS/c1-2-20-14-13-19(16-11-7-4-8-12-16)17(21)18-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,18,21)
InChIKeyWBPDJCFDQSGSQO-UHFFFAOYSA-N
MW306.47 g/mol
LogP4.05
Rot. Bonds6

About 1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea

1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea (PubChem CID 13332077) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea
PubChem CID13332077
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea
SMILESCCOCCN(C(=S)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C17H26N2OS/c1-2-20-14-13-19(16-11-7-4-8-12-16)17(21)18-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,18,21)
InChIKeyWBPDJCFDQSGSQO-UHFFFAOYSA-N
XLogP4.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 17370509
1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea
CID 116507885
1-cyclohexyl-1-ethyl-3-(2-methylphenyl)thiourea
CID 23931956
methyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate
CID 3192434
1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4659898
2-[cycloheptyl(methyl)amino]-N-phenylacetamide
CID 16577724
methyl 2-[cyclopentyl(phenylcarbamoyl)amino]acetate
CID 115536075
1,1-dibutyl-3-phenylthiourea
CID 3101699
2-[cyclohexyl(methyl)amino]-N-[4-(2-ethoxyethoxy)phenyl]acetamide
CID 54817207
3-(3-chloro-4-methylphenyl)-1-cyclohexyl-1-ethylthiourea
CID 7972663
1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea
CID 3350664
4-ethoxy-N-phenylbutanamide
CID 112728021

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea?
The IUPAC name of 1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea (CID 13332077) is 1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea.
What is the SMILES notation for 1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea?
The canonical SMILES for 1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea is CCOCCN(C(=S)Nc1ccccc1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea?
The InChIKey is WBPDJCFDQSGSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-2-20-14-13-19(16-11-7-4-8-12-16)17(21)18-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,18,21).
What are the key properties of 1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea?
1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea has a molecular weight of 306.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea is sourced from PubChem (CID 13332077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).