1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)thiourea

C13H11ClF2N2O2S — CID 971504

IUPAC1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)thiourea
SMILESFC(F)Oc1ccc(NC(=S)NCc2ccco2)cc1Cl
InChIInChI=1S/C13H11ClF2N2O2S/c14-10-6-8(3-4-11(10)20-12(15)16)18-13(21)17-7-9-2-1-5-19-9/h1-6,12H,7H2,(H2,17,18,21)
InChIKeyFWLSXBQOAQKCLL-UHFFFAOYSA-N
MW332.76 g/mol
LogP4.02
Rot. Bonds5

About 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)thiourea

1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 971504) has the molecular formula C13H11ClF2N2O2S and a molecular weight of 332.76 g/mol. Its IUPAC name is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID971504
Molecular FormulaC13H11ClF2N2O2S
Molecular Weight332.76 g/mol
Exact Mass332.02
IUPAC Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)thiourea
SMILESFC(F)Oc1ccc(NC(=S)NCc2ccco2)cc1Cl
InChIInChI=1S/C13H11ClF2N2O2S/c14-10-6-8(3-4-11(10)20-12(15)16)18-13(21)17-7-9-2-1-5-19-9/h1-6,12H,7H2,(H2,17,18,21)
InChIKeyFWLSXBQOAQKCLL-UHFFFAOYSA-N
XLogP4.02
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 54.02
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-(2-Chlorophenyl)-3-(furan-2-ylmethyl)thiourea
CID 2796408
N-(4-chlorophenyl)-N'-(2-furylmethyl)thiourea
CID 841941
4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 972391
N-(4-ethoxyphenyl)-N'-(2-furylmethyl)thiourea
CID 759714
1-(Furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 2245809
N-[4-(4-chlorophenoxy)phenyl]-N'-(2-furylmethyl)thiourea
CID 2731699
N-(2-furylmethyl)-N'-[4-(trifluoromethoxy)phenyl]urea
CID 2810995
1-(3,4-Dichlorophenyl)-3-(furan-2-ylmethyl)thiourea
CID 2171152
N-(3-Chlorophenyl)-N'-(2-furylmethyl)urea
CID 858198
1-(5-Chloro-2-methoxyphenyl)-3-(furan-2-ylmethyl)thiourea
CID 1851524
N-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]furan-2-carboxamide
CID 2442623
N'-(4-chlorophenyl)-N-(2-furylmethyl)-N-(3-morpholin-4-ylpropyl)thiourea
CID 4181516

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)thiourea (CID 971504) is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)thiourea is FC(F)Oc1ccc(NC(=S)NCc2ccco2)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is FWLSXBQOAQKCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2O2S/c14-10-6-8(3-4-11(10)20-12(15)16)18-13(21)17-7-9-2-1-5-19-9/h1-6,12H,7H2,(H2,17,18,21).
What are the key properties of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)thiourea?
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 332.76 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 971504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).