methanamine;4-(methylamino)pent-4-ene-1-thiol;2-methylidenethiolane

C12H26N2S2 — CID 161288691

IUPACmethanamine;4-(methylamino)pent-4-ene-1-thiol;2-methylidenethiolane
SMILESC=C(CCCS)NC.C=C1CCCS1.CN
InChIInChI=1S/C6H13NS.C5H8S.CH5N/c1-6(7-2)4-3-5-8;1-5-3-2-4-6-5;1-2/h7-8H,1,3-5H2,2H3;1-4H2;2H2,1H3
InChIKeyVGBIFNKNIRHWRK-UHFFFAOYSA-N
MW262.49 g/mol
LogP3.03
Rot. Bonds4

About methanamine;4-(methylamino)pent-4-ene-1-thiol;2-methylidenethiolane

methanamine;4-(methylamino)pent-4-ene-1-thiol;2-methylidenethiolane (PubChem CID 161288691) has the molecular formula C12H26N2S2 and a molecular weight of 262.49 g/mol. Its IUPAC name is methanamine;4-(methylamino)pent-4-ene-1-thiol;2-methylidenethiolane.

Molecular Properties

Compound Namemethanamine;4-(methylamino)pent-4-ene-1-thiol;2-methylidenethiolane
PubChem CID161288691
Molecular FormulaC12H26N2S2
Molecular Weight262.49 g/mol
Exact Mass262.15
IUPAC Namemethanamine;4-(methylamino)pent-4-ene-1-thiol;2-methylidenethiolane
SMILESC=C(CCCS)NC.C=C1CCCS1.CN
InChIInChI=1S/C6H13NS.C5H8S.CH5N/c1-6(7-2)4-3-5-8;1-5-3-2-4-6-5;1-2/h7-8H,1,3-5H2,2H3;1-4H2;2H2,1H3
InChIKeyVGBIFNKNIRHWRK-UHFFFAOYSA-N
XLogP3.03
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.49
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-(thiolan-2-yl)ethenamine
CID 129141689
6-(1,1-dimethylthiolan-2-yl)-N-methylhex-1-en-2-amine
CID 138630950
ethane;methanamine;N-methyl-4-methylsulfanylhexa-1,5-dien-2-amine
CID 145342944
N-methyl-3-(4-methylsulfanyl-2,3-dihydrothiophen-2-yl)prop-1-en-2-amine
CID 170237475
N-methyl-3-propan-2-ylsulfanylhexa-1,5-dien-2-amine
CID 170274007
5-tert-butylsulfanyl-N-methylpent-1-en-2-amine
CID 173590323
N-methyl-6-[2-[4-(methylamino)butyl]-1,3-dithiolan-2-yl]hex-1-en-2-amine
CID 141845769
2-Methylidene-4-propan-2-ylsulfanylpyrrolidine
CID 158870133

Frequently Asked Questions

What is the IUPAC name of methanamine;4-(methylamino)pent-4-ene-1-thiol;2-methylidenethiolane?
The IUPAC name of methanamine;4-(methylamino)pent-4-ene-1-thiol;2-methylidenethiolane (CID 161288691) is methanamine;4-(methylamino)pent-4-ene-1-thiol;2-methylidenethiolane.
What is the SMILES notation for methanamine;4-(methylamino)pent-4-ene-1-thiol;2-methylidenethiolane?
The canonical SMILES for methanamine;4-(methylamino)pent-4-ene-1-thiol;2-methylidenethiolane is C=C(CCCS)NC.C=C1CCCS1.CN.
What is the InChIKey of methanamine;4-(methylamino)pent-4-ene-1-thiol;2-methylidenethiolane?
The InChIKey is VGBIFNKNIRHWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS.C5H8S.CH5N/c1-6(7-2)4-3-5-8;1-5-3-2-4-6-5;1-2/h7-8H,1,3-5H2,2H3;1-4H2;2H2,1H3.
What are the key properties of methanamine;4-(methylamino)pent-4-ene-1-thiol;2-methylidenethiolane?
methanamine;4-(methylamino)pent-4-ene-1-thiol;2-methylidenethiolane has a molecular weight of 262.49 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;4-(methylamino)pent-4-ene-1-thiol;2-methylidenethiolane is sourced from PubChem (CID 161288691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).