[2-[amino-[4-(hydroxymethyl)phenyl]methyl]-2-methyl-3,3-bis(sulfanyl)propyl] carbamate

C13H20N2O3S2 — CID 175213123

IUPAC[2-[amino-[4-(hydroxymethyl)phenyl]methyl]-2-methyl-3,3-bis(sulfanyl)propyl] carbamate
SMILESCC(COC(N)=O)(C(S)S)C(N)c1ccc(CO)cc1
InChIInChI=1S/C13H20N2O3S2/c1-13(11(19)20,7-18-12(15)17)10(14)9-4-2-8(6-16)3-5-9/h2-5,10-11,16,19-20H,6-7,14H2,1H3,(H2,15,17)
InChIKeyHUZNVSZASPTWMX-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.47
Rot. Bonds6

About [2-[amino-[4-(hydroxymethyl)phenyl]methyl]-2-methyl-3,3-bis(sulfanyl)propyl] carbamate

[2-[amino-[4-(hydroxymethyl)phenyl]methyl]-2-methyl-3,3-bis(sulfanyl)propyl] carbamate (PubChem CID 175213123) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is [2-[amino-[4-(hydroxymethyl)phenyl]methyl]-2-methyl-3,3-bis(sulfanyl)propyl] carbamate.

Molecular Properties

Compound Name[2-[amino-[4-(hydroxymethyl)phenyl]methyl]-2-methyl-3,3-bis(sulfanyl)propyl] carbamate
PubChem CID175213123
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name[2-[amino-[4-(hydroxymethyl)phenyl]methyl]-2-methyl-3,3-bis(sulfanyl)propyl] carbamate
SMILESCC(COC(N)=O)(C(S)S)C(N)c1ccc(CO)cc1
InChIInChI=1S/C13H20N2O3S2/c1-13(11(19)20,7-18-12(15)17)10(14)9-4-2-8(6-16)3-5-9/h2-5,10-11,16,19-20H,6-7,14H2,1H3,(H2,15,17)
InChIKeyHUZNVSZASPTWMX-UHFFFAOYSA-N
XLogP1.47
TPSA98.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[amino-[4-(hydroxymethyl)phenyl]methyl]-2-methyl-3,3-bis(sulfanyl)propyl] carbamate?
The IUPAC name of [2-[amino-[4-(hydroxymethyl)phenyl]methyl]-2-methyl-3,3-bis(sulfanyl)propyl] carbamate (CID 175213123) is [2-[amino-[4-(hydroxymethyl)phenyl]methyl]-2-methyl-3,3-bis(sulfanyl)propyl] carbamate.
What is the SMILES notation for [2-[amino-[4-(hydroxymethyl)phenyl]methyl]-2-methyl-3,3-bis(sulfanyl)propyl] carbamate?
The canonical SMILES for [2-[amino-[4-(hydroxymethyl)phenyl]methyl]-2-methyl-3,3-bis(sulfanyl)propyl] carbamate is CC(COC(N)=O)(C(S)S)C(N)c1ccc(CO)cc1.
What is the InChIKey of [2-[amino-[4-(hydroxymethyl)phenyl]methyl]-2-methyl-3,3-bis(sulfanyl)propyl] carbamate?
The InChIKey is HUZNVSZASPTWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-13(11(19)20,7-18-12(15)17)10(14)9-4-2-8(6-16)3-5-9/h2-5,10-11,16,19-20H,6-7,14H2,1H3,(H2,15,17).
What are the key properties of [2-[amino-[4-(hydroxymethyl)phenyl]methyl]-2-methyl-3,3-bis(sulfanyl)propyl] carbamate?
[2-[amino-[4-(hydroxymethyl)phenyl]methyl]-2-methyl-3,3-bis(sulfanyl)propyl] carbamate has a molecular weight of 316.45 g/mol, XLogP of 1.47, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[amino-[4-(hydroxymethyl)phenyl]methyl]-2-methyl-3,3-bis(sulfanyl)propyl] carbamate is sourced from PubChem (CID 175213123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).