4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride

C22H28BrClN4O2S — CID 87280640

IUPAC4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride
SMILESCc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)ccc1Br.Cl
InChIInChI=1S/C22H27BrN4O2S.ClH/c1-15-14-16(7-12-19(15)23)21(29)26-22(30)25-18-10-8-17(9-11-18)24-20(28)6-4-5-13-27(2)3;/h7-12,14H,4-6,13H2,1-3H3,(H,24,28)(H2,25,26,29,30);1H
InChIKeyOKYPESIDHMSMCU-UHFFFAOYSA-N
MW527.92 g/mol
LogP4.98
Rot. Bonds8

About 4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride

4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride (PubChem CID 87280640) has the molecular formula C22H28BrClN4O2S and a molecular weight of 527.92 g/mol. Its IUPAC name is 4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride
PubChem CID87280640
Molecular FormulaC22H28BrClN4O2S
Molecular Weight527.92 g/mol
Exact Mass526.08
IUPAC Name4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride
SMILESCc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)ccc1Br.Cl
InChIInChI=1S/C22H27BrN4O2S.ClH/c1-15-14-16(7-12-19(15)23)21(29)26-22(30)25-18-10-8-17(9-11-18)24-20(28)6-4-5-13-27(2)3;/h7-12,14H,4-6,13H2,1-3H3,(H,24,28)(H2,25,26,29,30);1H
InChIKeyOKYPESIDHMSMCU-UHFFFAOYSA-N
XLogP4.98
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.92
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride
CID 87280606
3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide
CID 87280785
N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide
CID 57400270
N-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride
CID 87563712
3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride
CID 158882816
N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 162212336
3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1138855
N-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide
CID 90780123
3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide
CID 91310284
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17197099
3-bromo-4-methyl-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54780937
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride?
The IUPAC name of 4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride (CID 87280640) is 4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride?
The canonical SMILES for 4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride is Cc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)ccc1Br.Cl.
What is the InChIKey of 4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride?
The InChIKey is OKYPESIDHMSMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O2S.ClH/c1-15-14-16(7-12-19(15)23)21(29)26-22(30)25-18-10-8-17(9-11-18)24-20(28)6-4-5-13-27(2)3;/h7-12,14H,4-6,13H2,1-3H3,(H,24,28)(H2,25,26,29,30);1H.
What are the key properties of 4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride?
4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride has a molecular weight of 527.92 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride is sourced from PubChem (CID 87280640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).