1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea

C18H28N2O2S — CID 17267900

IUPAC1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea
SMILESCCOc1ccc(CNC(=S)NC2CCCCC2)cc1OCC
InChIInChI=1S/C18H28N2O2S/c1-3-21-16-11-10-14(12-17(16)22-4-2)13-19-18(23)20-15-8-6-5-7-9-15/h10-12,15H,3-9,13H2,1-2H3,(H2,19,20,23)
InChIKeyLHAIZMZWTXUCTB-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.78
Rot. Bonds7

About 1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea

1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea (PubChem CID 17267900) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea
PubChem CID17267900
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea
SMILESCCOc1ccc(CNC(=S)NC2CCCCC2)cc1OCC
InChIInChI=1S/C18H28N2O2S/c1-3-21-16-11-10-14(12-17(16)22-4-2)13-19-18(23)20-15-8-6-5-7-9-15/h10-12,15H,3-9,13H2,1-2H3,(H2,19,20,23)
InChIKeyLHAIZMZWTXUCTB-UHFFFAOYSA-N
XLogP3.78
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 19680174
N'-cycloheptyl-N-[2-(3,4-diethoxyphenyl)ethyl]oxamide
CID 108529732
N'-cyclohexyl-N-[2-(3,4-diethoxyphenyl)ethyl]oxamide
CID 108504420
N-cycloheptyl-3-(3,4-diethoxyphenyl)propanamide
CID 99949717
1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea
CID 19652517
1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea
CID 19650547
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
N-cyclohexyl-3,4-diethoxybenzamide
CID 917356
1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea
CID 100667469
1-cyclohexyl-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891509
1-cyclopropyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108887610
1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 100667233

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea (CID 17267900) is 1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea is CCOc1ccc(CNC(=S)NC2CCCCC2)cc1OCC.
What is the InChIKey of 1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea?
The InChIKey is LHAIZMZWTXUCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-3-21-16-11-10-14(12-17(16)22-4-2)13-19-18(23)20-15-8-6-5-7-9-15/h10-12,15H,3-9,13H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea?
1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea has a molecular weight of 336.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 17267900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).