2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide

C13H24N2S — CID 65496824

IUPAC2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESCC1CCCCCN1CC1(CC(N)=S)CC1
InChIInChI=1S/C13H24N2S/c1-11-5-3-2-4-8-15(11)10-13(6-7-13)9-12(14)16/h11H,2-10H2,1H3,(H2,14,16)
InChIKeySCZKOLASJKIGKP-UHFFFAOYSA-N
MW240.42 g/mol
LogP2.71
Rot. Bonds4

About 2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide

2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide (PubChem CID 65496824) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide
PubChem CID65496824
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESCC1CCCCCN1CC1(CC(N)=S)CC1
InChIInChI=1S/C13H24N2S/c1-11-5-3-2-4-8-15(11)10-13(6-7-13)9-12(14)16/h11H,2-10H2,1H3,(H2,14,16)
InChIKeySCZKOLASJKIGKP-UHFFFAOYSA-N
XLogP2.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide (CID 65496824) is 2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide is CC1CCCCCN1CC1(CC(N)=S)CC1.
What is the InChIKey of 2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide?
The InChIKey is SCZKOLASJKIGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-11-5-3-2-4-8-15(11)10-13(6-7-13)9-12(14)16/h11H,2-10H2,1H3,(H2,14,16).
What are the key properties of 2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide?
2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide has a molecular weight of 240.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylazepan-1-yl)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65496824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).