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

C21H18ClN3O5S — CID 3676209

IUPACN-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1Cl
InChIInChI=1S/C21H18ClN3O5S/c1-28-16-7-5-12(10-14(16)22)19(26)25-21(31)24-15-11-13(6-8-17(15)29-2)23-20(27)18-4-3-9-30-18/h3-11H,1-2H3,(H,23,27)(H2,24,25,26,31)
InChIKeyXXKWBGFGCDTXFP-UHFFFAOYSA-N
MW459.91 g/mol
LogP4.33
Rot. Bonds6

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

N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide (PubChem CID 3676209) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
PubChem CID3676209
Molecular FormulaC21H18ClN3O5S
Molecular Weight459.91 g/mol
Exact Mass459.07
IUPAC NameN-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1Cl
InChIInChI=1S/C21H18ClN3O5S/c1-28-16-7-5-12(10-14(16)22)19(26)25-21(31)24-15-11-13(6-8-17(15)29-2)23-20(27)18-4-3-9-30-18/h3-11H,1-2H3,(H,23,27)(H2,24,25,26,31)
InChIKeyXXKWBGFGCDTXFP-UHFFFAOYSA-N
XLogP4.33
TPSA101.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 5091898
N-[3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 4261831
N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3934658
5-(2,4-dichlorophenyl)-N-[[5-(furan-2-carbonylamino)-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide
CID 3447887
N-[4-methoxy-3-[(4-methylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 655668
N-[4-methoxy-3-[(2-nitrobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 2231983
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
N-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 24536405
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
N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 17317199

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide (CID 3676209) is N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide is COc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1Cl.
What is the InChIKey of N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide?
The InChIKey is XXKWBGFGCDTXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c1-28-16-7-5-12(10-14(16)22)19(26)25-21(31)24-15-11-13(6-8-17(15)29-2)23-20(27)18-4-3-9-30-18/h3-11H,1-2H3,(H,23,27)(H2,24,25,26,31).
What are the key properties of N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide?
N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide has a molecular weight of 459.91 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide is sourced from PubChem (CID 3676209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).