3-[cyclopropylmethyl(propyl)amino]pentanethioamide

C12H24N2S — CID 61441831

IUPAC3-[cyclopropylmethyl(propyl)amino]pentanethioamide
SMILESCCCN(CC1CC1)C(CC)CC(N)=S
InChIInChI=1S/C12H24N2S/c1-3-7-14(9-10-5-6-10)11(4-2)8-12(13)15/h10-11H,3-9H2,1-2H3,(H2,13,15)
InChIKeyUMQLMLVXCKWBHV-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.56
Rot. Bonds8

About 3-[cyclopropylmethyl(propyl)amino]pentanethioamide

3-[cyclopropylmethyl(propyl)amino]pentanethioamide (PubChem CID 61441831) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 3-[cyclopropylmethyl(propyl)amino]pentanethioamide.

Molecular Properties

Compound Name3-[cyclopropylmethyl(propyl)amino]pentanethioamide
PubChem CID61441831
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name3-[cyclopropylmethyl(propyl)amino]pentanethioamide
SMILESCCCN(CC1CC1)C(CC)CC(N)=S
InChIInChI=1S/C12H24N2S/c1-3-7-14(9-10-5-6-10)11(4-2)8-12(13)15/h10-11H,3-9H2,1-2H3,(H2,13,15)
InChIKeyUMQLMLVXCKWBHV-UHFFFAOYSA-N
XLogP2.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.56
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 3-[cyclopropylmethyl(propyl)amino]pentanethioamide?
The IUPAC name of 3-[cyclopropylmethyl(propyl)amino]pentanethioamide (CID 61441831) is 3-[cyclopropylmethyl(propyl)amino]pentanethioamide.
What is the SMILES notation for 3-[cyclopropylmethyl(propyl)amino]pentanethioamide?
The canonical SMILES for 3-[cyclopropylmethyl(propyl)amino]pentanethioamide is CCCN(CC1CC1)C(CC)CC(N)=S.
What is the InChIKey of 3-[cyclopropylmethyl(propyl)amino]pentanethioamide?
The InChIKey is UMQLMLVXCKWBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-3-7-14(9-10-5-6-10)11(4-2)8-12(13)15/h10-11H,3-9H2,1-2H3,(H2,13,15).
What are the key properties of 3-[cyclopropylmethyl(propyl)amino]pentanethioamide?
3-[cyclopropylmethyl(propyl)amino]pentanethioamide has a molecular weight of 228.40 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl(propyl)amino]pentanethioamide is sourced from PubChem (CID 61441831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).