3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide

C16H23N3O2S — CID 17232125

IUPAC3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide
SMILESCCCCCC(=O)NC(=S)Nc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C16H23N3O2S/c1-4-5-6-10-14(20)18-16(22)17-13-9-7-8-12(11-13)15(21)19(2)3/h7-9,11H,4-6,10H2,1-3H3,(H2,17,18,20,22)
InChIKeyQDOWFXZTRFDBJB-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.78
Rot. Bonds6

About 3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide

3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide (PubChem CID 17232125) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide
PubChem CID17232125
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide
SMILESCCCCCC(=O)NC(=S)Nc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C16H23N3O2S/c1-4-5-6-10-14(20)18-16(22)17-13-9-7-8-12(11-13)15(21)19(2)3/h7-9,11H,4-6,10H2,1-3H3,(H2,17,18,20,22)
InChIKeyQDOWFXZTRFDBJB-UHFFFAOYSA-N
XLogP2.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17232095
4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 54788949
N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide
CID 26163159
propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17232100
3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide
CID 17219309
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 54789343
N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide
CID 17199239
N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791215
N-benzyl-3-(pentanoylcarbamothioylamino)benzamide
CID 28639041

Frequently Asked Questions

What is the IUPAC name of 3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide?
The IUPAC name of 3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide (CID 17232125) is 3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide.
What is the SMILES notation for 3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide?
The canonical SMILES for 3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide is CCCCCC(=O)NC(=S)Nc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide?
The InChIKey is QDOWFXZTRFDBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-4-5-6-10-14(20)18-16(22)17-13-9-7-8-12(11-13)15(21)19(2)3/h7-9,11H,4-6,10H2,1-3H3,(H2,17,18,20,22).
What are the key properties of 3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide?
3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide has a molecular weight of 321.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide is sourced from PubChem (CID 17232125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).