3-(aminomethyl)-N-prop-2-enylthian-3-amine

C9H18N2S — CID 65385568

IUPAC3-(aminomethyl)-N-prop-2-enylthian-3-amine
SMILESC=CCNC1(CN)CCCSC1
InChIInChI=1S/C9H18N2S/c1-2-5-11-9(7-10)4-3-6-12-8-9/h2,11H,1,3-8,10H2
InChIKeyYXWHIGGNEDPFIL-UHFFFAOYSA-N
MW186.32 g/mol
LogP0.99
Rot. Bonds4

About 3-(aminomethyl)-N-prop-2-enylthian-3-amine

3-(aminomethyl)-N-prop-2-enylthian-3-amine (PubChem CID 65385568) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-(aminomethyl)-N-prop-2-enylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-prop-2-enylthian-3-amine
PubChem CID65385568
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name3-(aminomethyl)-N-prop-2-enylthian-3-amine
SMILESC=CCNC1(CN)CCCSC1
InChIInChI=1S/C9H18N2S/c1-2-5-11-9(7-10)4-3-6-12-8-9/h2,11H,1,3-8,10H2
InChIKeyYXWHIGGNEDPFIL-UHFFFAOYSA-N
XLogP0.99
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-N-ethylthian-3-amine
CID 62872569
3-(aminomethyl)-N-propylthian-3-amine
CID 62872570
3-(Prop-2-enylamino)thiane-3-carbonitrile
CID 62873108
3-(aminomethyl)-1,1-dioxo-N-prop-2-enylthian-3-amine
CID 65382823
3-(aminomethyl)-N-prop-2-enylthiolan-3-amine
CID 65383874
4-(aminomethyl)-N-prop-2-enylthian-4-amine
CID 65385566
3-(aminomethyl)-4,4-dimethyl-N-prop-2-enylthian-3-amine
CID 79947818
3-(aminomethyl)-5-methyl-N-prop-2-enylthiolan-3-amine
CID 79949283
3-(aminomethyl)-2-methyl-N-prop-2-enylthian-3-amine
CID 79951434
3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine
CID 79957958
N-(2-prop-2-enylsulfanylethyl)piperidin-3-amine
CID 106425933
3-Ethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine
CID 106432562

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-prop-2-enylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-prop-2-enylthian-3-amine (CID 65385568) is 3-(aminomethyl)-N-prop-2-enylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-prop-2-enylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-prop-2-enylthian-3-amine is C=CCNC1(CN)CCCSC1.
What is the InChIKey of 3-(aminomethyl)-N-prop-2-enylthian-3-amine?
The InChIKey is YXWHIGGNEDPFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-2-5-11-9(7-10)4-3-6-12-8-9/h2,11H,1,3-8,10H2.
What are the key properties of 3-(aminomethyl)-N-prop-2-enylthian-3-amine?
3-(aminomethyl)-N-prop-2-enylthian-3-amine has a molecular weight of 186.32 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-prop-2-enylthian-3-amine is sourced from PubChem (CID 65385568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).