5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide

C19H21BrClN4OS+ — CID 2197445

IUPAC5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide
SMILESC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)cc2)CC1
InChIInChI=1S/C19H20BrClN4OS/c1-24-8-10-25(11-9-24)15-5-3-14(4-6-15)22-19(27)23-18(26)16-12-13(20)2-7-17(16)21/h2-7,12H,8-11H2,1H3,(H2,22,23,26,27)/p+1
InChIKeyDQZKVAVJLPNERV-UHFFFAOYSA-O
MW468.83 g/mol
LogP2.56
Rot. Bonds3

About 5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide

5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 2197445) has the molecular formula C19H21BrClN4OS+ and a molecular weight of 468.83 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID2197445
Molecular FormulaC19H21BrClN4OS+
Molecular Weight468.83 g/mol
Exact Mass467.03
IUPAC Name5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide
SMILESC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)cc2)CC1
InChIInChI=1S/C19H20BrClN4OS/c1-24-8-10-25(11-9-24)15-5-3-14(4-6-15)22-19(27)23-18(26)16-12-13(20)2-7-17(16)21/h2-7,12H,8-11H2,1H3,(H2,22,23,26,27)/p+1
InChIKeyDQZKVAVJLPNERV-UHFFFAOYSA-O
XLogP2.56
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.83
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide
CID 17317363
5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913788
5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17093004
3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4504881
2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4508991
3-chloro-4-methoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6964895
2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3656658
5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 4272270
4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318072
5-bromo-2-chloro-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 1224376
3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1276210
5-bromo-2-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide
CID 17094493

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide (CID 2197445) is 5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide is C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)cc2)CC1.
What is the InChIKey of 5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is DQZKVAVJLPNERV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20BrClN4OS/c1-24-8-10-25(11-9-24)15-5-3-14(4-6-15)22-19(27)23-18(26)16-12-13(20)2-7-17(16)21/h2-7,12H,8-11H2,1H3,(H2,22,23,26,27)/p+1.
What are the key properties of 5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide?
5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 468.83 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2197445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).