N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide

C20H16BrN3O4S — CID 5091898

IUPACN-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H16BrN3O4S/c1-27-16-9-8-14(22-19(26)17-3-2-10-28-17)11-15(16)23-20(29)24-18(25)12-4-6-13(21)7-5-12/h2-11H,1H3,(H,22,26)(H2,23,24,25,29)
InChIKeyPBJMQQJNBCBKIR-UHFFFAOYSA-N
MW474.34 g/mol
LogP4.43
Rot. Bonds5

About N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide

N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide (PubChem CID 5091898) has the molecular formula C20H16BrN3O4S and a molecular weight of 474.34 g/mol. Its IUPAC name is N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
PubChem CID5091898
Molecular FormulaC20H16BrN3O4S
Molecular Weight474.34 g/mol
Exact Mass473.00
IUPAC NameN-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H16BrN3O4S/c1-27-16-9-8-14(22-19(26)17-3-2-10-28-17)11-15(16)23-20(29)24-18(25)12-4-6-13(21)7-5-12/h2-11H,1H3,(H,22,26)(H2,23,24,25,29)
InChIKeyPBJMQQJNBCBKIR-UHFFFAOYSA-N
XLogP4.43
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3913489
N-[3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 4261831
N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3676209
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 1341400
N-[4-methoxy-3-[(4-methylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 655668
N-[3-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-4-methoxyphenyl]furan-2-carboxamide
CID 30309281
N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3934658
N-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 2231983
4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 54792073
N-[3-[(3-bromo-4-ethoxybenzoyl)amino]-4-methoxyphenyl]furan-2-carboxamide
CID 2212927
N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 17109707
5-(2,4-dichlorophenyl)-N-[[5-(furan-2-carbonylamino)-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide
CID 3447887

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide (CID 5091898) is N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide is COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide?
The InChIKey is PBJMQQJNBCBKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O4S/c1-27-16-9-8-14(22-19(26)17-3-2-10-28-17)11-15(16)23-20(29)24-18(25)12-4-6-13(21)7-5-12/h2-11H,1H3,(H,22,26)(H2,23,24,25,29).
What are the key properties of N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide?
N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide has a molecular weight of 474.34 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide is sourced from PubChem (CID 5091898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).