N-[4-[(2,4-dimethylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide

C22H21N3O3S2 — CID 1288468

IUPACN-[4-[(2,4-dimethylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C)cc2C)ccc1NC(=O)c1cccs1
InChIInChI=1S/C22H21N3O3S2/c1-13-6-8-16(14(2)11-13)20(26)25-22(29)23-15-7-9-17(18(12-15)28-3)24-21(27)19-5-4-10-30-19/h4-12H,1-3H3,(H,24,27)(H2,23,25,26,29)
InChIKeyXKCHGWIWSSJSFU-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.75
Rot. Bonds5

About N-[4-[(2,4-dimethylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide

N-[4-[(2,4-dimethylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide (PubChem CID 1288468) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[4-[(2,4-dimethylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2,4-dimethylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
PubChem CID1288468
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC NameN-[4-[(2,4-dimethylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C)cc2C)ccc1NC(=O)c1cccs1
InChIInChI=1S/C22H21N3O3S2/c1-13-6-8-16(14(2)11-13)20(26)25-22(29)23-15-7-9-17(18(12-15)28-3)24-21(27)19-5-4-10-30-19/h4-12H,1-3H3,(H,24,27)(H2,23,25,26,29)
InChIKeyXKCHGWIWSSJSFU-UHFFFAOYSA-N
XLogP4.75
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.75
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-(4-{[(2,4-dimethylphenyl)carbonyl]amino}-2-methoxyphenyl)thiophene-2-carboxamide
CID 1088354
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-{3-methoxy-4-[(phenylacetyl)amino]phenyl}-2-thiophenecarboxamide
CID 1298832
N-[2-methoxy-4-[(2-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 1319207
N-[4-({[(4-tert-butylphenyl)carbonyl]carbamothioyl}amino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 1322277
N-[4-[(2-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 1338834
Thiophene-2-carboxylic acid (2,5-dimethoxy-4-phenylacetylamino-phenyl)-amide
CID 1428071
N-(2,5-dimethoxyphenyl)-4-(2-thienyl)benzenecarboxamide
CID 1483505
N-({[3-methoxy-4-(pentanoylamino)phenyl]amino}carbonothioyl)-2-thiophenecarboxamide
CID 2181057
N-[4-({[(2,6-dimethoxybenzoyl)amino]carbonothioyl}amino)-2-methoxyphenyl]-2-thiophenecarboxamide
CID 2201369
N-(2,5-dimethoxyphenyl)-5-propylthiophene-3-carboxamide
CID 1247056

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-dimethylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(2,4-dimethylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide (CID 1288468) is N-[4-[(2,4-dimethylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(2,4-dimethylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(2,4-dimethylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide is COc1cc(NC(=S)NC(=O)c2ccc(C)cc2C)ccc1NC(=O)c1cccs1.
What is the InChIKey of N-[4-[(2,4-dimethylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The InChIKey is XKCHGWIWSSJSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-13-6-8-16(14(2)11-13)20(26)25-22(29)23-15-7-9-17(18(12-15)28-3)24-21(27)19-5-4-10-30-19/h4-12H,1-3H3,(H,24,27)(H2,23,25,26,29).
What are the key properties of N-[4-[(2,4-dimethylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
N-[4-[(2,4-dimethylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-dimethylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1288468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).