N-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide

C13H18N2O3S — CID 107722079

IUPACN-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC(N)=S)C(=O)c1cc(O)ccc1O
InChIInChI=1S/C13H18N2O3S/c1-8(2)15(6-5-12(14)19)13(18)10-7-9(16)3-4-11(10)17/h3-4,7-8,16-17H,5-6H2,1-2H3,(H2,14,19)
InChIKeyQFRPDNWAPMOLFB-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.62
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide (PubChem CID 107722079) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide
PubChem CID107722079
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide
SMILESCC(C)N(CCC(N)=S)C(=O)c1cc(O)ccc1O
InChIInChI=1S/C13H18N2O3S/c1-8(2)15(6-5-12(14)19)13(18)10-7-9(16)3-4-11(10)17/h3-4,7-8,16-17H,5-6H2,1-2H3,(H2,14,19)
InChIKeyQFRPDNWAPMOLFB-UHFFFAOYSA-N
XLogP1.62
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide
CID 54997894
2,5-dihydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 107722686
N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide
CID 107725804
3-[(2-chloro-5-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 106500210
N-(3-amino-3-sulfanylidenepropyl)-2-methoxy-N-propan-2-ylbenzamide
CID 54998473
N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide
CID 107722045
2-amino-5-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 107074136
N-(3-amino-3-sulfanylidenepropyl)-2-chloro-5-hydroxy-N-(2-methylpropyl)benzamide
CID 106501052
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide
CID 54997849
5-chloro-2-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 43573260
2-hydroxy-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylbenzamide
CID 43573156
3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 60830374

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide (CID 107722079) is N-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide is CC(C)N(CCC(N)=S)C(=O)c1cc(O)ccc1O.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide?
The InChIKey is QFRPDNWAPMOLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(2)15(6-5-12(14)19)13(18)10-7-9(16)3-4-11(10)17/h3-4,7-8,16-17H,5-6H2,1-2H3,(H2,14,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide has a molecular weight of 282.36 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 107722079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).