N-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

C18H11BrCl2N2O2S — CID 17103816

IUPACN-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Br)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C18H11BrCl2N2O2S/c19-11-2-1-3-12(9-11)22-18(26)23-17(24)16-7-6-15(25-16)10-4-5-13(20)14(21)8-10/h1-9H,(H2,22,23,24,26)
InChIKeyQBKCFLYQUBONFD-UHFFFAOYSA-N
MW470.18 g/mol
LogP6.14
Rot. Bonds3

About N-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

N-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17103816) has the molecular formula C18H11BrCl2N2O2S and a molecular weight of 470.18 g/mol. Its IUPAC name is N-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
PubChem CID17103816
Molecular FormulaC18H11BrCl2N2O2S
Molecular Weight470.18 g/mol
Exact Mass467.91
IUPAC NameN-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Br)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C18H11BrCl2N2O2S/c19-11-2-1-3-12(9-11)22-18(26)23-17(24)16-7-6-15(25-16)10-4-5-13(20)14(21)8-10/h1-9H,(H2,22,23,24,26)
InChIKeyQBKCFLYQUBONFD-UHFFFAOYSA-N
XLogP6.14
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.18
LogP ≤ 56.14
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-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17315310
N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316691
3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 5021746
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5219209
N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 4047498
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17318215
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17114167
N-(2-adamantylcarbamothioyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17109837
5-(3,4-dimethylphenyl)-N-[(3-fluorophenyl)carbamothioyl]furan-2-carboxamide
CID 3450386
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 17316302
N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 3534069

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (CID 17103816) is N-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1cccc(Br)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of N-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The InChIKey is QBKCFLYQUBONFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrCl2N2O2S/c19-11-2-1-3-12(9-11)22-18(26)23-17(24)16-7-6-15(25-16)10-4-5-13(20)14(21)8-10/h1-9H,(H2,22,23,24,26).
What are the key properties of N-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
N-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 470.18 g/mol, XLogP of 6.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17103816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).