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

C20H17N3O3S2 — CID 1338834

IUPACN-[4-[(2-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H17N3O3S2/c1-26-16-6-3-2-5-15(16)18(24)23-20(27)22-14-10-8-13(9-11-14)21-19(25)17-7-4-12-28-17/h2-12H,1H3,(H,21,25)(H2,22,23,24,27)
InChIKeyNUZDAZCTZRICGP-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.14
Rot. Bonds5

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

N-[4-[(2-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide (PubChem CID 1338834) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[4-[(2-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
PubChem CID1338834
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC NameN-[4-[(2-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H17N3O3S2/c1-26-16-6-3-2-5-15(16)18(24)23-20(27)22-14-10-8-13(9-11-14)21-19(25)17-7-4-12-28-17/h2-12H,1H3,(H,21,25)(H2,22,23,24,27)
InChIKeyNUZDAZCTZRICGP-UHFFFAOYSA-N
XLogP4.14
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(2-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide (CID 1338834) is N-[4-[(2-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(2-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(2-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide is COc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[(2-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The InChIKey is NUZDAZCTZRICGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-26-16-6-3-2-5-15(16)18(24)23-20(27)22-14-10-8-13(9-11-14)21-19(25)17-7-4-12-28-17/h2-12H,1H3,(H,21,25)(H2,22,23,24,27).
What are the key properties of N-[4-[(2-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
N-[4-[(2-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1338834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).