N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide

C15H22N2O3S — CID 17162178

IUPACN-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)NC(CC)CO)c1
InChIInChI=1S/C15H22N2O3S/c1-3-8-20-13-7-5-6-11(9-13)14(19)17-15(21)16-12(4-2)10-18/h5-7,9,12,18H,3-4,8,10H2,1-2H3,(H2,16,17,19,21)
InChIKeyIUDYDJGDAGSHKZ-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.85
Rot. Bonds7

About N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide

N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide (PubChem CID 17162178) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide
PubChem CID17162178
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)NC(CC)CO)c1
InChIInChI=1S/C15H22N2O3S/c1-3-8-20-13-7-5-6-11(9-13)14(19)17-15(21)16-12(4-2)10-18/h5-7,9,12,18H,3-4,8,10H2,1-2H3,(H2,16,17,19,21)
InChIKeyIUDYDJGDAGSHKZ-UHFFFAOYSA-N
XLogP1.85
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
CID 17162168
N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
N-[(2-methoxyphenyl)carbamothioyl]-3-propoxybenzamide
CID 2901874
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
CID 2297528
N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide
CID 4960310
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide
CID 23096364
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
N-(butylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 17143039
2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62920008
N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17162162

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide?
The IUPAC name of N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide (CID 17162178) is N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide.
What is the SMILES notation for N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide?
The canonical SMILES for N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)NC(CC)CO)c1.
What is the InChIKey of N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide?
The InChIKey is IUDYDJGDAGSHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-8-20-13-7-5-6-11(9-13)14(19)17-15(21)16-12(4-2)10-18/h5-7,9,12,18H,3-4,8,10H2,1-2H3,(H2,16,17,19,21).
What are the key properties of N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide?
N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide has a molecular weight of 310.42 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide is sourced from PubChem (CID 17162178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).