N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide

C17H26N2O2S — CID 4949020

IUPACN-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O2S/c1-12(2)10-11-21-14-8-6-13(7-9-14)15(20)18-16(22)19-17(3,4)5/h6-9,12H,10-11H2,1-5H3,(H2,18,19,20,22)
InChIKeyGLDHCWSRRMNHKJ-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.51
Rot. Bonds5

About N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide

N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide (PubChem CID 4949020) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide
PubChem CID4949020
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC NameN-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O2S/c1-12(2)10-11-21-14-8-6-13(7-9-14)15(20)18-16(22)19-17(3,4)5/h6-9,12H,10-11H2,1-5H3,(H2,18,19,20,22)
InChIKeyGLDHCWSRRMNHKJ-UHFFFAOYSA-N
XLogP3.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17137482
4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide
CID 4949147
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)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17204752
N-(tert-butylcarbamothioyl)-4-methoxybenzamide
CID 920636
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

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide (CID 4949020) is N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)NC(C)(C)C)cc1.
What is the InChIKey of N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide?
The InChIKey is GLDHCWSRRMNHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-12(2)10-11-21-14-8-6-13(7-9-14)15(20)18-16(22)19-17(3,4)5/h6-9,12H,10-11H2,1-5H3,(H2,18,19,20,22).
What are the key properties of N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide?
N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide has a molecular weight of 322.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4949020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).