N-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide

C12H8Cl2N2O2S — CID 738222

IUPACN-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccco1
InChIInChI=1S/C12H8Cl2N2O2S/c13-8-4-3-7(6-9(8)14)15-12(19)16-11(17)10-2-1-5-18-10/h1-6H,(H2,15,16,17,19)
InChIKeyLLMGRGXUNSPPRP-UHFFFAOYSA-N
MW315.18 g/mol
LogP3.71
Rot. Bonds2

About N-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide

N-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 738222) has the molecular formula C12H8Cl2N2O2S and a molecular weight of 315.18 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide
PubChem CID738222
Molecular FormulaC12H8Cl2N2O2S
Molecular Weight315.18 g/mol
Exact Mass313.97
IUPAC NameN-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccco1
InChIInChI=1S/C12H8Cl2N2O2S/c13-8-4-3-7(6-9(8)14)15-12(19)16-11(17)10-2-1-5-18-10/h1-6H,(H2,15,16,17,19)
InChIKeyLLMGRGXUNSPPRP-UHFFFAOYSA-N
XLogP3.71
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 53.71
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

N-(4-chlorophenyl)furan-2-carboxamide
CID 790315
N-(3,4-dichlorophenyl)furan-2-carboxamide
CID 308065
N-(3-chlorophenyl)furan-2-carboxamide
CID 282652
1-(2-Chlorophenyl)-3-(furan-2-ylmethyl)thiourea
CID 2796408
N-(4-chlorophenyl)-N'-(2-furylmethyl)thiourea
CID 841941
N-(4-amino-2-chlorophenyl)furan-2-carboxamide
CID 721121
N-(2,5-dichlorophenyl)furan-2-carboxamide
CID 669402
N-(2-ethoxyphenyl)-N'-(2-furoyl)thiourea
CID 1226907
N-[(2-chloroanilino)-sulfanylidenemethyl]-2-furancarboxamide
CID 2833089
N-(3,4-dichlorophenyl)-N-[(2,5-dioxopyrrolidin-1-yl)methyl]furan-2-carboxamide
CID 661913
N-[(4-ethoxyphenyl)carbamothioyl]furan-2-carboxamide
CID 806449
1-(3,4-Dichlorophenyl)-3-(furan-2-ylmethyl)thiourea
CID 2171152

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide (CID 738222) is N-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccco1.
What is the InChIKey of N-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is LLMGRGXUNSPPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O2S/c13-8-4-3-7(6-9(8)14)15-12(19)16-11(17)10-2-1-5-18-10/h1-6H,(H2,15,16,17,19).
What are the key properties of N-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide?
N-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 315.18 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 738222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).