3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea

C17H18Cl2N2O2S — CID 47510893

IUPAC3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)N(Cc1ccco1)CC1CCCO1
InChIInChI=1S/C17H18Cl2N2O2S/c18-15-6-5-12(9-16(15)19)20-17(24)21(10-13-3-1-7-22-13)11-14-4-2-8-23-14/h1,3,5-7,9,14H,2,4,8,10-11H2,(H,20,24)
InChIKeyFCZKCUYEMOYNCI-UHFFFAOYSA-N
MW385.32 g/mol
LogP4.96
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea

3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 47510893) has the molecular formula C17H18Cl2N2O2S and a molecular weight of 385.32 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
PubChem CID47510893
Molecular FormulaC17H18Cl2N2O2S
Molecular Weight385.32 g/mol
Exact Mass384.05
IUPAC Name3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)N(Cc1ccco1)CC1CCCO1
InChIInChI=1S/C17H18Cl2N2O2S/c18-15-6-5-12(9-16(15)19)20-17(24)21(10-13-3-1-7-22-13)11-14-4-2-8-23-14/h1,3,5-7,9,14H,2,4,8,10-11H2,(H,20,24)
InChIKeyFCZKCUYEMOYNCI-UHFFFAOYSA-N
XLogP4.96
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 54.96
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-(oxolan-2-ylmethyl)thiourea
CID 47510909
3-(4-ethylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510880
3-(3-chloro-4-fluorophenyl)-1-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1058655
3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510906
3-cyclohexyl-1-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40596895
3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40569571
3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767247
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17375871
3-(4-chloro-3-methylphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17387841
1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510896
3-acetamido-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 86840469

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea (CID 47510893) is 3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea is S=C(Nc1ccc(Cl)c(Cl)c1)N(Cc1ccco1)CC1CCCO1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is FCZKCUYEMOYNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O2S/c18-15-6-5-12(9-16(15)19)20-17(24)21(10-13-3-1-7-22-13)11-14-4-2-8-23-14/h1,3,5-7,9,14H,2,4,8,10-11H2,(H,20,24).
What are the key properties of 3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea?
3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 385.32 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 47510893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).