3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide

C12H22N2OS — CID 62387321

IUPAC3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide
SMILESNC(=S)CCN(CC1CCOCC1)C1CC1
InChIInChI=1S/C12H22N2OS/c13-12(16)3-6-14(11-1-2-11)9-10-4-7-15-8-5-10/h10-11H,1-9H2,(H2,13,16)
InChIKeyFQBWBAPKUYPVSL-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.55
Rot. Bonds6

About 3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide

3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide (PubChem CID 62387321) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide
PubChem CID62387321
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide
SMILESNC(=S)CCN(CC1CCOCC1)C1CC1
InChIInChI=1S/C12H22N2OS/c13-12(16)3-6-14(11-1-2-11)9-10-4-7-15-8-5-10/h10-11H,1-9H2,(H2,13,16)
InChIKeyFQBWBAPKUYPVSL-UHFFFAOYSA-N
XLogP1.55
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclobutyl(oxan-4-ylmethyl)amino]ethanol
CID 102676607
3-[ethyl-(4-ethylcyclohexyl)amino]propanethioamide
CID 64750245
2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N,N-diethylacetamide
CID 54997632
3-[ethyl(oxan-3-yl)amino]propanethioamide
CID 107134685
3-[cyclobutylmethyl(cyclopropyl)amino]-N'-hydroxypropanimidamide
CID 77067845
N-(3-amino-3-sulfanylidenepropyl)-N-ethyloxane-4-carboxamide
CID 62906035
3-[cyclopropyl(2-methylbutyl)amino]propanethioamide
CID 62104556
3-[cyclobutylmethyl(cyclopropyl)amino]propanimidamide
CID 65457588
2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide
CID 54997633
3-[cyclopropyl(3-ethoxypropyl)amino]propanethioamide
CID 65175458
3-[methyl(oxan-4-ylmethyl)amino]pentanethioamide
CID 63711154
3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid
CID 114191532

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide (CID 62387321) is 3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide is NC(=S)CCN(CC1CCOCC1)C1CC1.
What is the InChIKey of 3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide?
The InChIKey is FQBWBAPKUYPVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c13-12(16)3-6-14(11-1-2-11)9-10-4-7-15-8-5-10/h10-11H,1-9H2,(H2,13,16).
What are the key properties of 3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide?
3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide has a molecular weight of 242.39 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(oxan-4-ylmethyl)amino]propanethioamide is sourced from PubChem (CID 62387321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).