3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea

C18H17ClN2OS2 — CID 7988182

IUPAC3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccco2)Cc2cccs2)cc1Cl
InChIInChI=1S/C18H17ClN2OS2/c1-13-6-7-14(10-17(13)19)20-18(23)21(11-15-4-2-8-22-15)12-16-5-3-9-24-16/h2-10H,11-12H2,1H3,(H,20,23)
InChIKeyJTZWRLUOJITYHU-UHFFFAOYSA-N
MW376.93 g/mol
LogP5.70
Rot. Bonds5

About 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea

3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 7988182) has the molecular formula C18H17ClN2OS2 and a molecular weight of 376.93 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID7988182
Molecular FormulaC18H17ClN2OS2
Molecular Weight376.93 g/mol
Exact Mass376.05
IUPAC Name3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccco2)Cc2cccs2)cc1Cl
InChIInChI=1S/C18H17ClN2OS2/c1-13-6-7-14(10-17(13)19)20-18(23)21(11-15-4-2-8-22-15)12-16-5-3-9-24-16/h2-10H,11-12H2,1H3,(H,20,23)
InChIKeyJTZWRLUOJITYHU-UHFFFAOYSA-N
XLogP5.70
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.93
LogP ≤ 55.70
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-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 24528930
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 44665633
3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561785
3-(4-ethylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 7954747
3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 8676254
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510909
1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4168237
3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 16554026
3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3605074
3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea
CID 4066551
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea (CID 7988182) is 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1ccc(NC(=S)N(Cc2ccco2)Cc2cccs2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is JTZWRLUOJITYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS2/c1-13-6-7-14(10-17(13)19)20-18(23)21(11-15-4-2-8-22-15)12-16-5-3-9-24-16/h2-10H,11-12H2,1H3,(H,20,23).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 376.93 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 7988182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).