N-[4-[cyclopropyl(methyl)amino]-1-sulfanylpentyl]-N-methylacetamide

C12H24N2OS — CID 87431576

IUPACN-[4-[cyclopropyl(methyl)amino]-1-sulfanylpentyl]-N-methylacetamide
SMILESCC(=O)N(C)C(S)CCC(C)N(C)C1CC1
InChIInChI=1S/C12H24N2OS/c1-9(13(3)11-6-7-11)5-8-12(16)14(4)10(2)15/h9,11-12,16H,5-8H2,1-4H3
InChIKeyCQSSJNWLBLJJAO-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.98
Rot. Bonds6

About N-[4-[cyclopropyl(methyl)amino]-1-sulfanylpentyl]-N-methylacetamide

N-[4-[cyclopropyl(methyl)amino]-1-sulfanylpentyl]-N-methylacetamide (PubChem CID 87431576) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is N-[4-[cyclopropyl(methyl)amino]-1-sulfanylpentyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[cyclopropyl(methyl)amino]-1-sulfanylpentyl]-N-methylacetamide
PubChem CID87431576
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC NameN-[4-[cyclopropyl(methyl)amino]-1-sulfanylpentyl]-N-methylacetamide
SMILESCC(=O)N(C)C(S)CCC(C)N(C)C1CC1
InChIInChI=1S/C12H24N2OS/c1-9(13(3)11-6-7-11)5-8-12(16)14(4)10(2)15/h9,11-12,16H,5-8H2,1-4H3
InChIKeyCQSSJNWLBLJJAO-UHFFFAOYSA-N
XLogP1.98
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[4-[cyclopropyl(methyl)amino]-1-sulfanylpentyl]-N-methylacetamide?
The IUPAC name of N-[4-[cyclopropyl(methyl)amino]-1-sulfanylpentyl]-N-methylacetamide (CID 87431576) is N-[4-[cyclopropyl(methyl)amino]-1-sulfanylpentyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[cyclopropyl(methyl)amino]-1-sulfanylpentyl]-N-methylacetamide?
The canonical SMILES for N-[4-[cyclopropyl(methyl)amino]-1-sulfanylpentyl]-N-methylacetamide is CC(=O)N(C)C(S)CCC(C)N(C)C1CC1.
What is the InChIKey of N-[4-[cyclopropyl(methyl)amino]-1-sulfanylpentyl]-N-methylacetamide?
The InChIKey is CQSSJNWLBLJJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-9(13(3)11-6-7-11)5-8-12(16)14(4)10(2)15/h9,11-12,16H,5-8H2,1-4H3.
What are the key properties of N-[4-[cyclopropyl(methyl)amino]-1-sulfanylpentyl]-N-methylacetamide?
N-[4-[cyclopropyl(methyl)amino]-1-sulfanylpentyl]-N-methylacetamide has a molecular weight of 244.40 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[cyclopropyl(methyl)amino]-1-sulfanylpentyl]-N-methylacetamide is sourced from PubChem (CID 87431576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).