N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide

C21H20ClN3O4S — CID 3006473

IUPACN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide
SMILESCOc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2C)cc1Cl
InChIInChI=1S/C21H20ClN3O4S/c1-12-9-13(23-20(26)17-5-4-8-29-17)6-7-15(12)24-21(30)25-16-10-14(22)18(27-2)11-19(16)28-3/h4-11H,1-3H3,(H,23,26)(H2,24,25,30)
InChIKeyGDUBTFSXSUOPTA-UHFFFAOYSA-N
MW445.93 g/mol
LogP5.32
Rot. Bonds6

About N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide (PubChem CID 3006473) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide
PubChem CID3006473
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide
SMILESCOc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2C)cc1Cl
InChIInChI=1S/C21H20ClN3O4S/c1-12-9-13(23-20(26)17-5-4-8-29-17)6-7-15(12)24-21(30)25-16-10-14(22)18(27-2)11-19(16)28-3/h4-11H,1-3H3,(H,23,26)(H2,24,25,30)
InChIKeyGDUBTFSXSUOPTA-UHFFFAOYSA-N
XLogP5.32
TPSA84.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.93
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide (CID 3006473) is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide is COc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2C)cc1Cl.
What is the InChIKey of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide?
The InChIKey is GDUBTFSXSUOPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-12-9-13(23-20(26)17-5-4-8-29-17)6-7-15(12)24-21(30)25-16-10-14(22)18(27-2)11-19(16)28-3/h4-11H,1-3H3,(H,23,26)(H2,24,25,30).
What are the key properties of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide?
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide has a molecular weight of 445.93 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-methylphenyl]furan-2-carboxamide is sourced from PubChem (CID 3006473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).