N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide

C13H18N2O3S — CID 107688677

IUPACN-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide
SMILESCCC(CC)(NC(=O)c1c(O)cccc1O)C(N)=S
InChIInChI=1S/C13H18N2O3S/c1-3-13(4-2,12(14)19)15-11(18)10-8(16)6-5-7-9(10)17/h5-7,16-17H,3-4H2,1-2H3,(H2,14,19)(H,15,18)
InChIKeyLYNFGWBYIBBLDQ-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.67
Rot. Bonds5

About N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide

N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide (PubChem CID 107688677) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide
PubChem CID107688677
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC NameN-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide
SMILESCCC(CC)(NC(=O)c1c(O)cccc1O)C(N)=S
InChIInChI=1S/C13H18N2O3S/c1-3-13(4-2,12(14)19)15-11(18)10-8(16)6-5-7-9(10)17/h5-7,16-17H,3-4H2,1-2H3,(H2,14,19)(H,15,18)
InChIKeyLYNFGWBYIBBLDQ-UHFFFAOYSA-N
XLogP1.67
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2,6-dihydroxybenzamide
CID 107690286
N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide
CID 61121189
N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide
CID 61119230
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,6-dihydroxybenzamide
CID 107867672
N-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide
CID 62920330
N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide
CID 61121162
N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide
CID 61120193
N-(1-chloro-3-methylpentan-3-yl)-2,6-dihydroxybenzamide
CID 106168770
N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide
CID 104638560
2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide
CID 107689396
N-(1-bromo-2-methylpropan-2-yl)-2,6-dihydroxybenzamide
CID 107691089
N-(1-chloro-2-methylpropan-2-yl)-2,6-dihydroxybenzamide
CID 107691058

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide (CID 107688677) is N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide is CCC(CC)(NC(=O)c1c(O)cccc1O)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide?
The InChIKey is LYNFGWBYIBBLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-13(4-2,12(14)19)15-11(18)10-8(16)6-5-7-9(10)17/h5-7,16-17H,3-4H2,1-2H3,(H2,14,19)(H,15,18).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide?
N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide has a molecular weight of 282.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide is sourced from PubChem (CID 107688677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).