N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide

C15H23N3OS — CID 100610412

IUPACN,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide
SMILESCCC[C@H](C)NC(=S)Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C15H23N3OS/c1-5-6-11(2)16-15(20)17-13-9-7-12(8-10-13)14(19)18(3)4/h7-11H,5-6H2,1-4H3,(H2,16,17,20)/t11-/m0/s1
InChIKeyGAOUCGFCXFGRTR-NSHDSACASA-N
MW293.44 g/mol
LogP2.86
Rot. Bonds5

About N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide

N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide (PubChem CID 100610412) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide
PubChem CID100610412
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC NameN,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide
SMILESCCC[C@H](C)NC(=S)Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C15H23N3OS/c1-5-6-11(2)16-15(20)17-13-9-7-12(8-10-13)14(19)18(3)4/h7-11H,5-6H2,1-4H3,(H2,16,17,20)/t11-/m0/s1
InChIKeyGAOUCGFCXFGRTR-NSHDSACASA-N
XLogP2.86
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.86
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

N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide
CID 133215308
4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide
CID 133230996
4-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100752898
4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100647093
N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide
CID 100655139
N,N-diethyl-4-(propan-2-ylcarbamothioylamino)benzamide
CID 8684090
1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
CID 19652353
N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169580
4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 54788949
N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide
CID 100735961
N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide
CID 43427098
4-(2-ethylbutanoylamino)-N,N-dimethylbenzamide
CID 17309176

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide?
The IUPAC name of N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide (CID 100610412) is N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide is CCC[C@H](C)NC(=S)Nc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide?
The InChIKey is GAOUCGFCXFGRTR-NSHDSACASA-N. The full InChI is InChI=1S/C15H23N3OS/c1-5-6-11(2)16-15(20)17-13-9-7-12(8-10-13)14(19)18(3)4/h7-11H,5-6H2,1-4H3,(H2,16,17,20)/t11-/m0/s1.
What are the key properties of N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide?
N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide has a molecular weight of 293.44 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide is sourced from PubChem (CID 100610412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).