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

C20H15ClIN3O3S — CID 17313305

IUPACN-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(I)ccc1Cl
InChIInChI=1S/C20H15ClIN3O3S/c1-11-4-6-13(23-19(27)17-3-2-8-28-17)10-16(11)24-20(29)25-18(26)14-9-12(22)5-7-15(14)21/h2-10H,1H3,(H,23,27)(H2,24,25,26,29)
InChIKeyMCYMHWMTWAKGSG-UHFFFAOYSA-N
MW539.78 g/mol
LogP5.23
Rot. Bonds4

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

N-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide (PubChem CID 17313305) has the molecular formula C20H15ClIN3O3S and a molecular weight of 539.78 g/mol. Its IUPAC name is N-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide
PubChem CID17313305
Molecular FormulaC20H15ClIN3O3S
Molecular Weight539.78 g/mol
Exact Mass538.96
IUPAC NameN-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(I)ccc1Cl
InChIInChI=1S/C20H15ClIN3O3S/c1-11-4-6-13(23-19(27)17-3-2-8-28-17)10-16(11)24-20(29)25-18(26)14-9-12(22)5-7-15(14)21/h2-10H,1H3,(H,23,27)(H2,24,25,26,29)
InChIKeyMCYMHWMTWAKGSG-UHFFFAOYSA-N
XLogP5.23
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.78
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-dichlorophenyl)-N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 17335701
N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 17098783
N-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 17098474
2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide
CID 17317202
2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 1346186
N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3676209
2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide
CID 43866285
N-[3-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 3495265
2,5-dichloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 4593422
N-(4-iodo-2-methylphenyl)furan-2-carboxamide
CID 723686
N-[3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 4261831
N-(3,4-dimethylphenyl)furan-2-carboxamide
CID 689600

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide (CID 17313305) is N-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide is Cc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(I)ccc1Cl.
What is the InChIKey of N-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide?
The InChIKey is MCYMHWMTWAKGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClIN3O3S/c1-11-4-6-13(23-19(27)17-3-2-8-28-17)10-16(11)24-20(29)25-18(26)14-9-12(22)5-7-15(14)21/h2-10H,1H3,(H,23,27)(H2,24,25,26,29).
What are the key properties of N-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide?
N-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide has a molecular weight of 539.78 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide is sourced from PubChem (CID 17313305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).