3-[2-(methylamino)prop-2-enylamino]propane-1-thiol

C7H16N2S — CID 129033944

IUPAC3-[2-(methylamino)prop-2-enylamino]propane-1-thiol
SMILESC=C(CNCCCS)NC
InChIInChI=1S/C7H16N2S/c1-7(8-2)6-9-4-3-5-10/h8-10H,1,3-6H2,2H3
InChIKeyOLCIZHXRPWFBBW-UHFFFAOYSA-N
MW160.29 g/mol
LogP0.63
Rot. Bonds6

About 3-[2-(methylamino)prop-2-enylamino]propane-1-thiol

3-[2-(methylamino)prop-2-enylamino]propane-1-thiol (PubChem CID 129033944) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is 3-[2-(methylamino)prop-2-enylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[2-(methylamino)prop-2-enylamino]propane-1-thiol
PubChem CID129033944
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name3-[2-(methylamino)prop-2-enylamino]propane-1-thiol
SMILESC=C(CNCCCS)NC
InChIInChI=1S/C7H16N2S/c1-7(8-2)6-9-4-3-5-10/h8-10H,1,3-6H2,2H3
InChIKeyOLCIZHXRPWFBBW-UHFFFAOYSA-N
XLogP0.63
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)prop-2-enylamino]propane-1-thiol?
The IUPAC name of 3-[2-(methylamino)prop-2-enylamino]propane-1-thiol (CID 129033944) is 3-[2-(methylamino)prop-2-enylamino]propane-1-thiol.
What is the SMILES notation for 3-[2-(methylamino)prop-2-enylamino]propane-1-thiol?
The canonical SMILES for 3-[2-(methylamino)prop-2-enylamino]propane-1-thiol is C=C(CNCCCS)NC.
What is the InChIKey of 3-[2-(methylamino)prop-2-enylamino]propane-1-thiol?
The InChIKey is OLCIZHXRPWFBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-7(8-2)6-9-4-3-5-10/h8-10H,1,3-6H2,2H3.
What are the key properties of 3-[2-(methylamino)prop-2-enylamino]propane-1-thiol?
3-[2-(methylamino)prop-2-enylamino]propane-1-thiol has a molecular weight of 160.29 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)prop-2-enylamino]propane-1-thiol is sourced from PubChem (CID 129033944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).