N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide

C21H19N3O3S2 — CID 22778332

IUPACN-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2cccc(C)c2)ccc1NC(=O)c1cccs1
InChIInChI=1S/C21H19N3O3S2/c1-13-5-3-6-14(11-13)19(25)24-21(28)22-15-8-9-16(17(12-15)27-2)23-20(26)18-7-4-10-29-18/h3-12H,1-2H3,(H,23,26)(H2,22,24,25,28)
InChIKeyYISLINSEXBKQDY-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.44
Rot. Bonds5

About N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide

N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide (PubChem CID 22778332) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
PubChem CID22778332
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC NameN-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2cccc(C)c2)ccc1NC(=O)c1cccs1
InChIInChI=1S/C21H19N3O3S2/c1-13-5-3-6-14(11-13)19(25)24-21(28)22-15-8-9-16(17(12-15)27-2)23-20(26)18-7-4-10-29-18/h3-12H,1-2H3,(H,23,26)(H2,22,24,25,28)
InChIKeyYISLINSEXBKQDY-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-methoxy-4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 17104933
N-[2-methoxy-4-[(2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 17104937
N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17317061
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 3556307
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 834971
N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17115520
N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 2279231
N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 3143413
N-[4-[(3,4-dichlorobenzoyl)amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 3161499
N-[(2,4-dimethoxyphenyl)carbamothioyl]thiophene-2-carboxamide
CID 2901650
N-[4-(3-aminopropanoylamino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 92944479
N-[2-methoxy-4-[(3-phenylmethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 17111332

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide (CID 22778332) is N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide is COc1cc(NC(=S)NC(=O)c2cccc(C)c2)ccc1NC(=O)c1cccs1.
What is the InChIKey of N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The InChIKey is YISLINSEXBKQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-13-5-3-6-14(11-13)19(25)24-21(28)22-15-8-9-16(17(12-15)27-2)23-20(26)18-7-4-10-29-18/h3-12H,1-2H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
N-[2-methoxy-4-[(3-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-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 22778332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).