N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide

C14H20N2O2S — CID 54997894

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(O)c(C(=O)N(CCC(N)=S)C(C)C)c1
InChIInChI=1S/C14H20N2O2S/c1-9(2)16(7-6-13(15)19)14(18)11-8-10(3)4-5-12(11)17/h4-5,8-9,17H,6-7H2,1-3H3,(H2,15,19)
InChIKeyUAPVBBCZDCUZPV-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.23
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide (PubChem CID 54997894) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide
PubChem CID54997894
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(O)c(C(=O)N(CCC(N)=S)C(C)C)c1
InChIInChI=1S/C14H20N2O2S/c1-9(2)16(7-6-13(15)19)14(18)11-8-10(3)4-5-12(11)17/h4-5,8-9,17H,6-7H2,1-3H3,(H2,15,19)
InChIKeyUAPVBBCZDCUZPV-UHFFFAOYSA-N
XLogP2.23
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.23
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-(3-amino-3-sulfanylidenepropyl)-2,5-dihydroxy-N-propan-2-ylbenzamide
CID 107722079
2-hydroxy-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylbenzamide
CID 43573156
N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide
CID 63390870
N-(3-amino-3-sulfanylidenepropyl)-2-(2,5-dimethylphenyl)-N-propan-2-ylacetamide
CID 62538513
N-(3-amino-3-sulfanylidenepropyl)-2-methoxy-N-propan-2-ylbenzamide
CID 54998473
N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide
CID 63393752
2,5-dihydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 107722686
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-propan-2-ylbenzamide
CID 54997849
N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide
CID 107725804
5-chloro-2-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 43573260
N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide
CID 62668180
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-hydroxy-5-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide (CID 54997894) is N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide is Cc1ccc(O)c(C(=O)N(CCC(N)=S)C(C)C)c1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide?
The InChIKey is UAPVBBCZDCUZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-9(2)16(7-6-13(15)19)14(18)11-8-10(3)4-5-12(11)17/h4-5,8-9,17H,6-7H2,1-3H3,(H2,15,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide has a molecular weight of 280.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 54997894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).