N-[[4-(aminomethyl)thian-4-yl]methyl]acetamide

C9H18N2OS — CID 18614304

IUPACN-[[4-(aminomethyl)thian-4-yl]methyl]acetamide
SMILESCC(=O)NCC1(CN)CCSCC1
InChIInChI=1S/C9H18N2OS/c1-8(12)11-7-9(6-10)2-4-13-5-3-9/h2-7,10H2,1H3,(H,11,12)
InChIKeySTXXMZPEWYFLGF-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.59
Rot. Bonds3

About N-[[4-(aminomethyl)thian-4-yl]methyl]acetamide

N-[[4-(aminomethyl)thian-4-yl]methyl]acetamide (PubChem CID 18614304) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is N-[[4-(aminomethyl)thian-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)thian-4-yl]methyl]acetamide
PubChem CID18614304
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC NameN-[[4-(aminomethyl)thian-4-yl]methyl]acetamide
SMILESCC(=O)NCC1(CN)CCSCC1
InChIInChI=1S/C9H18N2OS/c1-8(12)11-7-9(6-10)2-4-13-5-3-9/h2-7,10H2,1H3,(H,11,12)
InChIKeySTXXMZPEWYFLGF-UHFFFAOYSA-N
XLogP0.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)thian-4-yl]methyl]acetamide?
The IUPAC name of N-[[4-(aminomethyl)thian-4-yl]methyl]acetamide (CID 18614304) is N-[[4-(aminomethyl)thian-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-(aminomethyl)thian-4-yl]methyl]acetamide?
The canonical SMILES for N-[[4-(aminomethyl)thian-4-yl]methyl]acetamide is CC(=O)NCC1(CN)CCSCC1.
What is the InChIKey of N-[[4-(aminomethyl)thian-4-yl]methyl]acetamide?
The InChIKey is STXXMZPEWYFLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-8(12)11-7-9(6-10)2-4-13-5-3-9/h2-7,10H2,1H3,(H,11,12).
What are the key properties of N-[[4-(aminomethyl)thian-4-yl]methyl]acetamide?
N-[[4-(aminomethyl)thian-4-yl]methyl]acetamide has a molecular weight of 202.32 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)thian-4-yl]methyl]acetamide is sourced from PubChem (CID 18614304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).