N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide

C17H13ClN2O3S — CID 1342731

IUPACN-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1Cl
InChIInChI=1S/C17H13ClN2O3S/c1-22-14-7-6-11(9-12(14)18)19-17(24)20-16(21)15-8-10-4-2-3-5-13(10)23-15/h2-9H,1H3,(H2,19,20,21,24)
InChIKeyTUIANTMDXYJTSA-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.22
Rot. Bonds3

About N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide

N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 1342731) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID1342731
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC NameN-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1Cl
InChIInChI=1S/C17H13ClN2O3S/c1-22-14-7-6-11(9-12(14)18)19-17(24)20-16(21)15-8-10-4-2-3-5-13(10)23-15/h2-9H,1H3,(H2,19,20,21,24)
InChIKeyTUIANTMDXYJTSA-UHFFFAOYSA-N
XLogP4.22
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214827
1-(1-benzofuran-2-yl)-2-(3-chloro-4-methoxyanilino)ethanone
CID 110824301
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 3551770
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 4260996
N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 1256453
N-[4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214835
N-(5-chloro-2,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 7751403
3-chloro-N-(dibenzofuran-3-ylcarbamothioyl)-4-methoxybenzamide
CID 2896353
N-[(9-oxofluoren-2-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 59786973
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide (CID 1342731) is N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide is COc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is TUIANTMDXYJTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-22-14-7-6-11(9-12(14)18)19-17(24)20-16(21)15-8-10-4-2-3-5-13(10)23-15/h2-9H,1H3,(H2,19,20,21,24).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 360.82 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1342731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).