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

C13H25NS — CID 107133853

IUPACN-(2-methylpropyl)-2-(thiolan-3-ylmethylidene)butan-1-amine
SMILESCCC(=CC1CCSC1)CNCC(C)C
InChIInChI=1S/C13H25NS/c1-4-12(9-14-8-11(2)3)7-13-5-6-15-10-13/h7,11,13-14H,4-6,8-10H2,1-3H3
InChIKeyHEPUDFMHUDJDCE-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.32
Rot. Bonds6

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

N-(2-methylpropyl)-2-(thiolan-3-ylmethylidene)butan-1-amine (PubChem CID 107133853) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-(thiolan-3-ylmethylidene)butan-1-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-(thiolan-3-ylmethylidene)butan-1-amine
PubChem CID107133853
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC NameN-(2-methylpropyl)-2-(thiolan-3-ylmethylidene)butan-1-amine
SMILESCCC(=CC1CCSC1)CNCC(C)C
InChIInChI=1S/C13H25NS/c1-4-12(9-14-8-11(2)3)7-13-5-6-15-10-13/h7,11,13-14H,4-6,8-10H2,1-3H3
InChIKeyHEPUDFMHUDJDCE-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(2-methylpropyl)-2-(thiolan-3-ylmethylidene)butan-1-amine?
The IUPAC name of N-(2-methylpropyl)-2-(thiolan-3-ylmethylidene)butan-1-amine (CID 107133853) is N-(2-methylpropyl)-2-(thiolan-3-ylmethylidene)butan-1-amine.
What is the SMILES notation for N-(2-methylpropyl)-2-(thiolan-3-ylmethylidene)butan-1-amine?
The canonical SMILES for N-(2-methylpropyl)-2-(thiolan-3-ylmethylidene)butan-1-amine is CCC(=CC1CCSC1)CNCC(C)C.
What is the InChIKey of N-(2-methylpropyl)-2-(thiolan-3-ylmethylidene)butan-1-amine?
The InChIKey is HEPUDFMHUDJDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-4-12(9-14-8-11(2)3)7-13-5-6-15-10-13/h7,11,13-14H,4-6,8-10H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-2-(thiolan-3-ylmethylidene)butan-1-amine?
N-(2-methylpropyl)-2-(thiolan-3-ylmethylidene)butan-1-amine has a molecular weight of 227.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-(thiolan-3-ylmethylidene)butan-1-amine is sourced from PubChem (CID 107133853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).