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

C12H10Cl2N2OS — CID 2171152

IUPAC1-(3,4-dichlorophenyl)-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl2N2OS/c13-10-4-3-8(6-11(10)14)16-12(18)15-7-9-2-1-5-17-9/h1-6H,7H2,(H2,15,16,18)
InChIKeyBUTALMKTXQCALT-UHFFFAOYSA-N
MW301.20 g/mol
LogP4.07
Rot. Bonds3

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

1-(3,4-dichlorophenyl)-3-(furan-2-ylmethyl)thiourea (PubChem CID 2171152) has the molecular formula C12H10Cl2N2OS and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(furan-2-ylmethyl)thiourea
PubChem CID2171152
Molecular FormulaC12H10Cl2N2OS
Molecular Weight301.20 g/mol
Exact Mass299.99
IUPAC Name1-(3,4-dichlorophenyl)-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl2N2OS/c13-10-4-3-8(6-11(10)14)16-12(18)15-7-9-2-1-5-17-9/h1-6H,7H2,(H2,15,16,18)
InChIKeyBUTALMKTXQCALT-UHFFFAOYSA-N
XLogP4.07
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)furan-2-carboxamide
CID 308065
1-Furfuryl-3-phenyl-2-thiourea
CID 689750
1-(2-Chlorophenyl)-3-(furan-2-ylmethyl)thiourea
CID 2796408
5-(2-Furanylmethyl)tetrahydro-1-phenyl-1,3,5-triazine-2(1H)-thione
CID 754478
N-(4-chlorophenyl)-N'-(2-furylmethyl)thiourea
CID 841941
4-chloro-N-(furan-2-ylmethyl)aniline
CID 968932
N-[3-chloro-4-(difluoromethoxy)phenyl]-N'-(2-furylmethyl)thiourea
CID 971504
4-(3-chlorophenyl)-N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 972391
N-[(2-chloroanilino)-sulfanylidenemethyl]-2-furancarboxamide
CID 2833089
1-(Furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 2245809
N-[4-(4-chlorophenoxy)phenyl]-N'-(2-furylmethyl)thiourea
CID 2731699
1-(2-Furylmethyl)-3-(2-methoxyphenyl)thiourea
CID 694028

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(furan-2-ylmethyl)thiourea (CID 2171152) is 1-(3,4-dichlorophenyl)-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(furan-2-ylmethyl)thiourea is S=C(NCc1ccco1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(furan-2-ylmethyl)thiourea?
The InChIKey is BUTALMKTXQCALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2OS/c13-10-4-3-8(6-11(10)14)16-12(18)15-7-9-2-1-5-17-9/h1-6H,7H2,(H2,15,16,18).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(furan-2-ylmethyl)thiourea?
1-(3,4-dichlorophenyl)-3-(furan-2-ylmethyl)thiourea has a molecular weight of 301.20 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 2171152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).