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

C18H21ClN2O2S — CID 47510909

IUPAC3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccco2)CC2CCCO2)cc1Cl
InChIInChI=1S/C18H21ClN2O2S/c1-13-6-7-14(10-17(13)19)20-18(24)21(11-15-4-2-8-22-15)12-16-5-3-9-23-16/h2,4,6-8,10,16H,3,5,9,11-12H2,1H3,(H,20,24)
InChIKeyTYMUFWYDINDWPM-UHFFFAOYSA-N
MW364.90 g/mol
LogP4.62
Rot. Bonds5

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

3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 47510909) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
PubChem CID47510909
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccco2)CC2CCCO2)cc1Cl
InChIInChI=1S/C18H21ClN2O2S/c1-13-6-7-14(10-17(13)19)20-18(24)21(11-15-4-2-8-22-15)12-16-5-3-9-23-16/h2,4,6-8,10,16H,3,5,9,11-12H2,1H3,(H,20,24)
InChIKeyTYMUFWYDINDWPM-UHFFFAOYSA-N
XLogP4.62
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510893
3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
3-(4-ethylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510880
3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510906
3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 49313637
3-(3-chloro-4-fluorophenyl)-1-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1058655
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17375871
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 7988182
1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510896
3-cyclohexyl-1-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40596895
3-(4-chloro-3-methylphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17387841
1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea
CID 60577323

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea (CID 47510909) is 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea is Cc1ccc(NC(=S)N(Cc2ccco2)CC2CCCO2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is TYMUFWYDINDWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S/c1-13-6-7-14(10-17(13)19)20-18(24)21(11-15-4-2-8-22-15)12-16-5-3-9-23-16/h2,4,6-8,10,16H,3,5,9,11-12H2,1H3,(H,20,24).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea?
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 364.90 g/mol, XLogP of 4.62, 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-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 47510909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).