N-propyl-2-(thiolan-3-ylmethylidene)butan-1-amine

C12H23NS — CID 107133849

IUPACN-propyl-2-(thiolan-3-ylmethylidene)butan-1-amine
SMILESCCCNCC(=CC1CCSC1)CC
InChIInChI=1S/C12H23NS/c1-3-6-13-9-11(4-2)8-12-5-7-14-10-12/h8,12-13H,3-7,9-10H2,1-2H3
InChIKeyXBVQDUOQRWVOOY-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.08
Rot. Bonds6

About N-propyl-2-(thiolan-3-ylmethylidene)butan-1-amine

N-propyl-2-(thiolan-3-ylmethylidene)butan-1-amine (PubChem CID 107133849) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is N-propyl-2-(thiolan-3-ylmethylidene)butan-1-amine.

Molecular Properties

Compound NameN-propyl-2-(thiolan-3-ylmethylidene)butan-1-amine
PubChem CID107133849
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC NameN-propyl-2-(thiolan-3-ylmethylidene)butan-1-amine
SMILESCCCNCC(=CC1CCSC1)CC
InChIInChI=1S/C12H23NS/c1-3-6-13-9-11(4-2)8-12-5-7-14-10-12/h8,12-13H,3-7,9-10H2,1-2H3
InChIKeyXBVQDUOQRWVOOY-UHFFFAOYSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-(4-methylpent-3-en-1-yl)-1,3-thiazolidine
CID 3040236
2-(2,6-Dimethylhept-5-en-1-yl)-1,3-thiazolidine
CID 3058776
2-methyl-N-[(2-methyl-3H-thiophen-2-yl)methyl]propan-1-amine
CID 57186297
2-propan-2-yl-4,5,6,6a-tetrahydro-3aH-thieno[2,3-c]pyrrole
CID 58270244
2,3,3a,4,5,6-Hexahydrothieno[3,2-c]pyridine
CID 67415469
2-methyl-4,5,6,6a-tetrahydro-3aH-thieno[2,3-c]pyrrole
CID 67967752
3-[(2R)-2-methyl-2,3-dihydrothiophen-5-yl]-N-propylpropan-1-amine
CID 68344038
2-(4-Methylpent-3-en-1-yl)-1,3-thiazolidine
CID 71365936
3-(2,3-Dihydrothiophen-3-yl)-5-methyl-1,2,3,6-tetrahydropyridine
CID 118549058
1-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N-ethylethanamine
CID 130217337
3-[(E)-3-methylsulfanylbut-1-enyl]pyrrolidine
CID 140243893
2,3,3a,4,5,6-Hexahydrothieno[3,2-c]pyridine;hydrochloride
CID 143552950

Frequently Asked Questions

What is the IUPAC name of N-propyl-2-(thiolan-3-ylmethylidene)butan-1-amine?
The IUPAC name of N-propyl-2-(thiolan-3-ylmethylidene)butan-1-amine (CID 107133849) is N-propyl-2-(thiolan-3-ylmethylidene)butan-1-amine.
What is the SMILES notation for N-propyl-2-(thiolan-3-ylmethylidene)butan-1-amine?
The canonical SMILES for N-propyl-2-(thiolan-3-ylmethylidene)butan-1-amine is CCCNCC(=CC1CCSC1)CC.
What is the InChIKey of N-propyl-2-(thiolan-3-ylmethylidene)butan-1-amine?
The InChIKey is XBVQDUOQRWVOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-3-6-13-9-11(4-2)8-12-5-7-14-10-12/h8,12-13H,3-7,9-10H2,1-2H3.
What are the key properties of N-propyl-2-(thiolan-3-ylmethylidene)butan-1-amine?
N-propyl-2-(thiolan-3-ylmethylidene)butan-1-amine has a molecular weight of 213.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-(thiolan-3-ylmethylidene)butan-1-amine is sourced from PubChem (CID 107133849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).