N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide

C24H25N3O3S2 — CID 1322277

IUPACN-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cccs1
InChIInChI=1S/C24H25N3O3S2/c1-24(2,3)16-9-7-15(8-10-16)21(28)27-23(31)25-17-11-12-18(19(14-17)30-4)26-22(29)20-6-5-13-32-20/h5-14H,1-4H3,(H,26,29)(H2,25,27,28,31)
InChIKeyDPWSSTXIHXLAII-UHFFFAOYSA-N
MW467.62 g/mol
LogP5.43
Rot. Bonds5

About N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide

N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide (PubChem CID 1322277) has the molecular formula C24H25N3O3S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
PubChem CID1322277
Molecular FormulaC24H25N3O3S2
Molecular Weight467.62 g/mol
Exact Mass467.13
IUPAC NameN-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cccs1
InChIInChI=1S/C24H25N3O3S2/c1-24(2,3)16-9-7-15(8-10-16)21(28)27-23(31)25-17-11-12-18(19(14-17)30-4)26-22(29)20-6-5-13-32-20/h5-14H,1-4H3,(H,26,29)(H2,25,27,28,31)
InChIKeyDPWSSTXIHXLAII-UHFFFAOYSA-N
XLogP5.43
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 55.43
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-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide (CID 1322277) is N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide is COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cccs1.
What is the InChIKey of N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
The InChIKey is DPWSSTXIHXLAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S2/c1-24(2,3)16-9-7-15(8-10-16)21(28)27-23(31)25-17-11-12-18(19(14-17)30-4)26-22(29)20-6-5-13-32-20/h5-14H,1-4H3,(H,26,29)(H2,25,27,28,31).
What are the key properties of N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide?
N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide has a molecular weight of 467.62 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1322277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).