N-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide

C10H18N2OS2 — CID 81450257

IUPACN-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NCCCC(N)=S)CCCS1
InChIInChI=1S/C10H18N2OS2/c1-10(5-3-7-15-10)9(13)12-6-2-4-8(11)14/h2-7H2,1H3,(H2,11,14)(H,12,13)
InChIKeyMBXHDGCHJIYILR-UHFFFAOYSA-N
MW246.40 g/mol
LogP1.45
Rot. Bonds5

About N-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide

N-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide (PubChem CID 81450257) has the molecular formula C10H18N2OS2 and a molecular weight of 246.40 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide
PubChem CID81450257
Molecular FormulaC10H18N2OS2
Molecular Weight246.40 g/mol
Exact Mass246.09
IUPAC NameN-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NCCCC(N)=S)CCCS1
InChIInChI=1S/C10H18N2OS2/c1-10(5-3-7-15-10)9(13)12-6-2-4-8(11)14/h2-7H2,1H3,(H2,11,14)(H,12,13)
InChIKeyMBXHDGCHJIYILR-UHFFFAOYSA-N
XLogP1.45
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide (CID 81450257) is N-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide is CC1(C(=O)NCCCC(N)=S)CCCS1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide?
The InChIKey is MBXHDGCHJIYILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS2/c1-10(5-3-7-15-10)9(13)12-6-2-4-8(11)14/h2-7H2,1H3,(H2,11,14)(H,12,13).
What are the key properties of N-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide?
N-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide has a molecular weight of 246.40 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 81450257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).