N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride

C23H31ClN4O2S — CID 87280606

IUPACN-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride
SMILESCCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1.Cl
InChIInChI=1S/C23H30N4O2S.ClH/c1-4-17-8-10-18(11-9-17)22(29)26-23(30)25-20-14-12-19(13-15-20)24-21(28)7-5-6-16-27(2)3;/h8-15H,4-7,16H2,1-3H3,(H,24,28)(H2,25,26,29,30);1H
InChIKeyYMBCRFHWRUCINY-UHFFFAOYSA-N
MW463.05 g/mol
LogP4.47
Rot. Bonds9

About N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride

N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride (PubChem CID 87280606) has the molecular formula C23H31ClN4O2S and a molecular weight of 463.05 g/mol. Its IUPAC name is N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride
PubChem CID87280606
Molecular FormulaC23H31ClN4O2S
Molecular Weight463.05 g/mol
Exact Mass462.19
IUPAC NameN-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride
SMILESCCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1.Cl
InChIInChI=1S/C23H30N4O2S.ClH/c1-4-17-8-10-18(11-9-17)22(29)26-23(30)25-20-14-12-19(13-15-20)24-21(28)7-5-6-16-27(2)3;/h8-15H,4-7,16H2,1-3H3,(H,24,28)(H2,25,26,29,30);1H
InChIKeyYMBCRFHWRUCINY-UHFFFAOYSA-N
XLogP4.47
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.05
LogP ≤ 54.47
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-propylbenzamide
CID 57400270
3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide
CID 87280785
4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride
CID 87280640
N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 162212336
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride
CID 158882816
methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate
CID 58615997
4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1317508
N-[(4-butan-2-ylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099848
4-ethyl-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17100484
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178751
N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815863

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride?
The IUPAC name of N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride (CID 87280606) is N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride.
What is the SMILES notation for N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride?
The canonical SMILES for N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride is CCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1.Cl.
What is the InChIKey of N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride?
The InChIKey is YMBCRFHWRUCINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S.ClH/c1-4-17-8-10-18(11-9-17)22(29)26-23(30)25-20-14-12-19(13-15-20)24-21(28)7-5-6-16-27(2)3;/h8-15H,4-7,16H2,1-3H3,(H,24,28)(H2,25,26,29,30);1H.
What are the key properties of N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride?
N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride has a molecular weight of 463.05 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride is sourced from PubChem (CID 87280606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).