N-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide

C21H19N3O3S2 — CID 1319207

IUPACN-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccccc2C)ccc1NC(=O)c1cccs1
InChIInChI=1S/C21H19N3O3S2/c1-13-6-3-4-7-15(13)19(25)24-21(28)22-14-9-10-16(17(12-14)27-2)23-20(26)18-8-5-11-29-18/h3-12H,1-2H3,(H,23,26)(H2,22,24,25,28)
InChIKeyUPHDMXMTXXQCMA-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.44
Rot. Bonds5

About N-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide

N-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide (PubChem CID 1319207) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
PubChem CID1319207
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC NameN-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccccc2C)ccc1NC(=O)c1cccs1
InChIInChI=1S/C21H19N3O3S2/c1-13-6-3-4-7-15(13)19(25)24-21(28)22-14-9-10-16(17(12-14)27-2)23-20(26)18-8-5-11-29-18/h3-12H,1-2H3,(H,23,26)(H2,22,24,25,28)
InChIKeyUPHDMXMTXXQCMA-UHFFFAOYSA-N
XLogP4.44
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.44
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-{2-[(2-methoxyanilino)carbonyl]phenyl}-2-thiophenecarboxamide
CID 1116978
N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 748470
N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 969593
N-(4-{[(2,4-dimethylphenyl)carbonyl]amino}-2-methoxyphenyl)thiophene-2-carboxamide
CID 1088354
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]thiophene-2-carboxamide
CID 1092658
N-{2,5-Dimethoxy-4-[(thiophene-2-carbonyl)-amino]-phenyl}-N'-p-tolyl-succinamide
CID 1139093
N-{2,5-dimethoxy-4-[(2-thienylacetyl)amino]phenyl}benzamide
CID 1164412
N-{2,5-Diethoxy-4-[3-(2-methoxy-phenyl)-thioureido]-phenyl}-2-methyl-benzamide
CID 1172456
Thiophene-2-carboxylic acid [2,5-diethoxy-4-(3-isobutyl-thioureido)-phenyl]-amide
CID 1172883
N-[2,5-diethoxy-4-[[ethylamino(sulfanylidene)methyl]amino]phenyl]-2-thiophenecarboxamide
CID 1172884
N-[4-({[(2,4-dimethylbenzoyl)amino]carbonothioyl}amino)-2-methoxyphenyl]-2-thiophenecarboxamide
CID 1288468
N-{3-methoxy-4-[(phenylacetyl)amino]phenyl}-2-thiophenecarboxamide
CID 1298832

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide (CID 1319207) is N-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide is COc1cc(NC(=S)NC(=O)c2ccccc2C)ccc1NC(=O)c1cccs1.
What is the InChIKey of N-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The InChIKey is UPHDMXMTXXQCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-13-6-3-4-7-15(13)19(25)24-21(28)22-14-9-10-16(17(12-14)27-2)23-20(26)18-8-5-11-29-18/h3-12H,1-2H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of N-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
N-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide has a molecular weight of 425.54 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1319207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).