N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide

C19H23N3OS — CID 133215308

IUPACN,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide
SMILESCc1ccc(C(C)NC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1
InChIInChI=1S/C19H23N3OS/c1-13-5-7-15(8-6-13)14(2)20-19(24)21-17-11-9-16(10-12-17)18(23)22(3)4/h5-12,14H,1-4H3,(H2,20,21,24)
InChIKeyQGYWRPZZQBCQTC-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.74
Rot. Bonds4

About N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide

N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide (PubChem CID 133215308) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide
PubChem CID133215308
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC NameN,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide
SMILESCc1ccc(C(C)NC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1
InChIInChI=1S/C19H23N3OS/c1-13-5-7-15(8-6-13)14(2)20-19(24)21-17-11-9-16(10-12-17)18(23)22(3)4/h5-12,14H,1-4H3,(H2,20,21,24)
InChIKeyQGYWRPZZQBCQTC-UHFFFAOYSA-N
XLogP3.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100647093
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea
CID 78690468
N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide
CID 100610412
N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide
CID 100655139
4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 133218298
N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide
CID 100735961
1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea
CID 2209954
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 19649845
methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215286
N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17231503
1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154952

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide?
The IUPAC name of N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide (CID 133215308) is N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide is Cc1ccc(C(C)NC(=S)Nc2ccc(C(=O)N(C)C)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide?
The InChIKey is QGYWRPZZQBCQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-13-5-7-15(8-6-13)14(2)20-19(24)21-17-11-9-16(10-12-17)18(23)22(3)4/h5-12,14H,1-4H3,(H2,20,21,24).
What are the key properties of N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide?
N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide has a molecular weight of 341.48 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide is sourced from PubChem (CID 133215308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).