3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea

C20H25ClN2OS2 — CID 4292972

IUPAC3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1cc(Cl)c(C)cc1NC(=S)N(Cc1cccs1)C1CCCCC1
InChIInChI=1S/C20H25ClN2OS2/c1-14-11-18(19(24-2)12-17(14)21)22-20(25)23(13-16-9-6-10-26-16)15-7-4-3-5-8-15/h6,9-12,15H,3-5,7-8,13H2,1-2H3,(H,22,25)
InChIKeyWPWYORNMSAWSAY-UHFFFAOYSA-N
MW409.02 g/mol
LogP6.25
Rot. Bonds5

About 3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea

3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4292972) has the molecular formula C20H25ClN2OS2 and a molecular weight of 409.02 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4292972
Molecular FormulaC20H25ClN2OS2
Molecular Weight409.02 g/mol
Exact Mass408.11
IUPAC Name3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1cc(Cl)c(C)cc1NC(=S)N(Cc1cccs1)C1CCCCC1
InChIInChI=1S/C20H25ClN2OS2/c1-14-11-18(19(24-2)12-17(14)21)22-20(25)23(13-16-9-6-10-26-16)15-7-4-3-5-8-15/h6,9-12,15H,3-5,7-8,13H2,1-2H3,(H,22,25)
InChIKeyWPWYORNMSAWSAY-UHFFFAOYSA-N
XLogP6.25
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.02
LogP ≤ 56.25
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

3-(5-chloro-2-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 5102192
3-(3-chloro-2-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 3511745
3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 46504238
3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea
CID 4616878
1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4659898
3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 28762030
3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea
CID 17065604
3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea
CID 3442996
3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea
CID 9232059
3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
3-(5-chloro-2-methoxyphenyl)-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
CID 90610830
N-(4-chloro-2-methoxy-5-methylphenyl)thiophene-2-carboxamide
CID 731690

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea (CID 4292972) is 3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea is COc1cc(Cl)c(C)cc1NC(=S)N(Cc1cccs1)C1CCCCC1.
What is the InChIKey of 3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is WPWYORNMSAWSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2OS2/c1-14-11-18(19(24-2)12-17(14)21)22-20(25)23(13-16-9-6-10-26-16)15-7-4-3-5-8-15/h6,9-12,15H,3-5,7-8,13H2,1-2H3,(H,22,25).
What are the key properties of 3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea?
3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 409.02 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4292972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).