3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride

C23H29Cl2N3O2S — CID 158882816

IUPAC3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)CCCCN(C)C)cc2)cc1Cl.Cl
InChIInChI=1S/C23H28ClN3O2S.ClH/c1-16-7-10-18(15-21(16)24)22(29)26-23(30)25-19-11-8-17(9-12-19)14-20(28)6-4-5-13-27(2)3;/h7-12,15H,4-6,13-14H2,1-3H3,(H2,25,26,29,30);1H
InChIKeyBJTCMXSTAVDLEA-UHFFFAOYSA-N
MW482.48 g/mol
LogP5.04
Rot. Bonds9

About 3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride

3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride (PubChem CID 158882816) has the molecular formula C23H29Cl2N3O2S and a molecular weight of 482.48 g/mol. Its IUPAC name is 3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride
PubChem CID158882816
Molecular FormulaC23H29Cl2N3O2S
Molecular Weight482.48 g/mol
Exact Mass481.14
IUPAC Name3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)CCCCN(C)C)cc2)cc1Cl.Cl
InChIInChI=1S/C23H28ClN3O2S.ClH/c1-16-7-10-18(15-21(16)24)22(29)26-23(30)25-19-11-8-17(9-12-19)14-20(28)6-4-5-13-27(2)3;/h7-12,15H,4-6,13-14H2,1-3H3,(H2,25,26,29,30);1H
InChIKeyBJTCMXSTAVDLEA-UHFFFAOYSA-N
XLogP5.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 55.04
H-Bond Donors ≤ 52
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-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 162212336
4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride
CID 87280640
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-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
3-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]-4-methylbenzamide
CID 86898203
N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815863
3-chloro-N-[2-(dimethylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 163329159
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918711
3,5-dichloro-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 17133786

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride?
The IUPAC name of 3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride (CID 158882816) is 3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride.
What is the SMILES notation for 3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride?
The canonical SMILES for 3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride is Cc1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)CCCCN(C)C)cc2)cc1Cl.Cl.
What is the InChIKey of 3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride?
The InChIKey is BJTCMXSTAVDLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2S.ClH/c1-16-7-10-18(15-21(16)24)22(29)26-23(30)25-19-11-8-17(9-12-19)14-20(28)6-4-5-13-27(2)3;/h7-12,15H,4-6,13-14H2,1-3H3,(H2,25,26,29,30);1H.
What are the key properties of 3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride?
3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride has a molecular weight of 482.48 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 158882816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).