N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide

C15H22N2O3S — CID 17161995

IUPACN-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)NCC(C)O)c1
InChIInChI=1S/C15H22N2O3S/c1-10(2)9-20-13-6-4-5-12(7-13)14(19)17-15(21)16-8-11(3)18/h4-7,10-11,18H,8-9H2,1-3H3,(H2,16,17,19,21)
InChIKeyVXSWSUNAVRHYOK-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.71
Rot. Bonds6

About N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide

N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide (PubChem CID 17161995) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide
PubChem CID17161995
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)NCC(C)O)c1
InChIInChI=1S/C15H22N2O3S/c1-10(2)9-20-13-6-4-5-12(7-13)14(19)17-15(21)16-8-11(3)18/h4-7,10-11,18H,8-9H2,1-3H3,(H2,16,17,19,21)
InChIKeyVXSWSUNAVRHYOK-UHFFFAOYSA-N
XLogP1.71
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.71
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

N-(2-hydroxypropylcarbamothioyl)-3-(3-methylbutoxy)benzamide
CID 17161969
N-[(2S)-2-hydroxypropyl]-3-(2-methylpropoxy)benzamide
CID 83030958
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
3-chloro-N-(2-hydroxypropylcarbamothioyl)benzamide
CID 17161946
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140531
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
2-hydroxy-3-[[3-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 66168078
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17140602
3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219220
N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 4585933
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17202804

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide (CID 17161995) is N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide is CC(C)COc1cccc(C(=O)NC(=S)NCC(C)O)c1.
What is the InChIKey of N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide?
The InChIKey is VXSWSUNAVRHYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10(2)9-20-13-6-4-5-12(7-13)14(19)17-15(21)16-8-11(3)18/h4-7,10-11,18H,8-9H2,1-3H3,(H2,16,17,19,21).
What are the key properties of N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide?
N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide has a molecular weight of 310.42 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17161995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).