N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide

C22H21N3O5S2 — CID 3143413

IUPACN-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc(OC)c1OC
InChIInChI=1S/C22H21N3O5S2/c1-28-16-11-13(12-17(29-2)19(16)30-3)20(26)25-22(31)24-15-8-6-14(7-9-15)23-21(27)18-5-4-10-32-18/h4-12H,1-3H3,(H,23,27)(H2,24,25,26,31)
InChIKeyUHTQVVPLFWUTKV-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.15
Rot. Bonds7

About N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide

N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide (PubChem CID 3143413) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
PubChem CID3143413
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC NameN-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc(OC)c1OC
InChIInChI=1S/C22H21N3O5S2/c1-28-16-11-13(12-17(29-2)19(16)30-3)20(26)25-22(31)24-15-8-6-14(7-9-15)23-21(27)18-5-4-10-32-18/h4-12H,1-3H3,(H,23,27)(H2,24,25,26,31)
InChIKeyUHTQVVPLFWUTKV-UHFFFAOYSA-N
XLogP4.15
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 2279231
N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 1048282
N-[4-[(3,5-dichloro-4-methoxybenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 1136350
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
N-[2-methoxy-4-[(3-methylbenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 22778332
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-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3934727
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2279251
N-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 823741
3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943199
N-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide (CID 3143413) is N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide is COc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc(OC)c1OC.
What is the InChIKey of N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The InChIKey is UHTQVVPLFWUTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c1-28-16-11-13(12-17(29-2)19(16)30-3)20(26)25-22(31)24-15-8-6-14(7-9-15)23-21(27)18-5-4-10-32-18/h4-12H,1-3H3,(H,23,27)(H2,24,25,26,31).
What are the key properties of N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 3143413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).