N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide

C21H27N3OS — CID 100655139

IUPACN,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide
SMILESCC(C)C[C@@H](NC(=S)Nc1ccc(C(=O)N(C)C)cc1)c1ccccc1
InChIInChI=1S/C21H27N3OS/c1-15(2)14-19(16-8-6-5-7-9-16)23-21(26)22-18-12-10-17(11-13-18)20(25)24(3)4/h5-13,15,19H,14H2,1-4H3,(H2,22,23,26)/t19-/m1/s1
InChIKeyBYGVCCGUPQJZJK-LJQANCHMSA-N
MW369.53 g/mol
LogP4.46
Rot. Bonds6

About N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide

N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide (PubChem CID 100655139) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide
PubChem CID100655139
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC NameN,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide
SMILESCC(C)C[C@@H](NC(=S)Nc1ccc(C(=O)N(C)C)cc1)c1ccccc1
InChIInChI=1S/C21H27N3OS/c1-15(2)14-19(16-8-6-5-7-9-16)23-21(26)22-18-12-10-17(11-13-18)20(25)24(3)4/h5-13,15,19H,14H2,1-4H3,(H2,22,23,26)/t19-/m1/s1
InChIKeyBYGVCCGUPQJZJK-LJQANCHMSA-N
XLogP4.46
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.46
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

1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
CID 92679253
1-(4-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 9217668
1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 133215612
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100654333
N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide
CID 133215308
4-acetamido-N-(3-methyl-1-phenylbutyl)benzamide
CID 78799180
N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide
CID 100610412
4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100647093
N,N-dimethyl-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzamide
CID 100735961
4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 133218298
1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100654365
N,N-dimethyl-4-[[(3S)-3-phenylbutanoyl]amino]benzamide
CID 8698353

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide?
The IUPAC name of N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide (CID 100655139) is N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide is CC(C)C[C@@H](NC(=S)Nc1ccc(C(=O)N(C)C)cc1)c1ccccc1.
What is the InChIKey of N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide?
The InChIKey is BYGVCCGUPQJZJK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-15(2)14-19(16-8-6-5-7-9-16)23-21(26)22-18-12-10-17(11-13-18)20(25)24(3)4/h5-13,15,19H,14H2,1-4H3,(H2,22,23,26)/t19-/m1/s1.
What are the key properties of N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide?
N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide has a molecular weight of 369.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide is sourced from PubChem (CID 100655139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).