4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide

C16H24N2O2S — CID 4949147

IUPAC4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide
SMILESCCCNC(=S)NC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C16H24N2O2S/c1-4-10-17-16(21)18-15(19)13-5-7-14(8-6-13)20-11-9-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H2,17,18,19,21)
InChIKeyLLNOIZHLMSZRKV-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.13
Rot. Bonds7

About 4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide

4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide (PubChem CID 4949147) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide
PubChem CID4949147
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide
SMILESCCCNC(=S)NC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C16H24N2O2S/c1-4-10-17-16(21)18-15(19)13-5-7-14(8-6-13)20-11-9-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H2,17,18,19,21)
InChIKeyLLNOIZHLMSZRKV-UHFFFAOYSA-N
XLogP3.13
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17137482
N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 4949020
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide
CID 46762065
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949065
4-(2-methoxyethoxy)-N-(2-methoxyethylcarbamothioyl)benzamide
CID 17353811
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide?
The IUPAC name of 4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide (CID 4949147) is 4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide.
What is the SMILES notation for 4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide?
The canonical SMILES for 4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide is CCCNC(=S)NC(=O)c1ccc(OCCC(C)C)cc1.
What is the InChIKey of 4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide?
The InChIKey is LLNOIZHLMSZRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-4-10-17-16(21)18-15(19)13-5-7-14(8-6-13)20-11-9-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H2,17,18,19,21).
What are the key properties of 4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide?
4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide has a molecular weight of 308.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide is sourced from PubChem (CID 4949147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).