2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C26H25BrN4O2S — CID 4501591

IUPAC2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2)CC1
InChIInChI=1S/C26H25BrN4O2S/c1-18-6-2-3-7-21(18)25(33)31-16-14-30(15-17-31)20-12-10-19(11-13-20)28-26(34)29-24(32)22-8-4-5-9-23(22)27/h2-13H,14-17H2,1H3,(H2,28,29,32,34)
InChIKeySNWJVUZVPOSTAQ-UHFFFAOYSA-N
MW537.48 g/mol
LogP4.85
Rot. Bonds4

About 2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 4501591) has the molecular formula C26H25BrN4O2S and a molecular weight of 537.48 g/mol. Its IUPAC name is 2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID4501591
Molecular FormulaC26H25BrN4O2S
Molecular Weight537.48 g/mol
Exact Mass536.09
IUPAC Name2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2)CC1
InChIInChI=1S/C26H25BrN4O2S/c1-18-6-2-3-7-21(18)25(33)31-16-14-30(15-17-31)20-12-10-19(11-13-20)28-26(34)29-24(32)22-8-4-5-9-23(22)27/h2-13H,14-17H2,1H3,(H2,28,29,32,34)
InChIKeySNWJVUZVPOSTAQ-UHFFFAOYSA-N
XLogP4.85
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.48
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4501388
2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 21167344
4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 17317864
2-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500933
3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 4501384
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056092
5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17317855
2-methoxy-3-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2948670
(E)-3-(4-chlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17317851
4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 4501583
5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913788
4-methoxy-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056093

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 4501591) is 2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2)CC1.
What is the InChIKey of 2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is SNWJVUZVPOSTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O2S/c1-18-6-2-3-7-21(18)25(33)31-16-14-30(15-17-31)20-12-10-19(11-13-20)28-26(34)29-24(32)22-8-4-5-9-23(22)27/h2-13H,14-17H2,1H3,(H2,28,29,32,34).
What are the key properties of 2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 537.48 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4501591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).