N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide

C17H26N2O2S — CID 17137482

IUPACN-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
SMILESCCC(C)NC(=S)NC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C17H26N2O2S/c1-5-13(4)18-17(22)19-16(20)14-6-8-15(9-7-14)21-11-10-12(2)3/h6-9,12-13H,5,10-11H2,1-4H3,(H2,18,19,20,22)
InChIKeyUUQBCQUJELRJAO-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.51
Rot. Bonds7

About N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide

N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide (PubChem CID 17137482) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
PubChem CID17137482
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC NameN-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
SMILESCCC(C)NC(=S)NC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C17H26N2O2S/c1-5-13(4)18-17(22)19-16(20)14-6-8-15(9-7-14)21-11-10-12(2)3/h6-9,12-13H,5,10-11H2,1-4H3,(H2,18,19,20,22)
InChIKeyUUQBCQUJELRJAO-UHFFFAOYSA-N
XLogP3.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.51
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-yl-4-(3-methylbutoxy)benzamide
CID 17137403
N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17199234
4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide
CID 4949147
3-bromo-N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17137495
N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 4949020
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029

Frequently Asked Questions

What is the IUPAC name of N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide (CID 17137482) is N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide is CCC(C)NC(=S)NC(=O)c1ccc(OCCC(C)C)cc1.
What is the InChIKey of N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide?
The InChIKey is UUQBCQUJELRJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-5-13(4)18-17(22)19-16(20)14-6-8-15(9-7-14)21-11-10-12(2)3/h6-9,12-13H,5,10-11H2,1-4H3,(H2,18,19,20,22).
What are the key properties of N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide?
N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide has a molecular weight of 322.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17137482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).