N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide

C24H24N4O2S2 — CID 1255906

IUPACN-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C24H24N4O2S2/c1-17-5-2-3-6-20(17)23(30)28-14-12-27(13-15-28)19-10-8-18(9-11-19)25-24(31)26-22(29)21-7-4-16-32-21/h2-11,16H,12-15H2,1H3,(H2,25,26,29,31)
InChIKeySELMPWQVFBNUPC-UHFFFAOYSA-N
MW464.62 g/mol
LogP4.15
Rot. Bonds4

About N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide

N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 1255906) has the molecular formula C24H24N4O2S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID1255906
Molecular FormulaC24H24N4O2S2
Molecular Weight464.62 g/mol
Exact Mass464.13
IUPAC NameN-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C24H24N4O2S2/c1-17-5-2-3-6-20(17)23(30)28-14-12-27(13-15-28)19-10-8-18(9-11-19)25-24(31)26-22(29)21-7-4-16-32-21/h2-11,16H,12-15H2,1H3,(H2,25,26,29,31)
InChIKeySELMPWQVFBNUPC-UHFFFAOYSA-N
XLogP4.15
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide (CID 1255906) is N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccs3)cc2)CC1.
What is the InChIKey of N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is SELMPWQVFBNUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S2/c1-17-5-2-3-6-20(17)23(30)28-14-12-27(13-15-28)19-10-8-18(9-11-19)25-24(31)26-22(29)21-7-4-16-32-21/h2-11,16H,12-15H2,1H3,(H2,25,26,29,31).
What are the key properties of N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 464.62 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 1255906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).