1-(propan-2-ylideneamino)ethenethiol

C5H9NS — CID 121429128

IUPAC1-(propan-2-ylideneamino)ethenethiol
SMILESC=C(S)N=C(C)C
InChIInChI=1S/C5H9NS/c1-4(2)6-5(3)7/h7H,3H2,1-2H3
InChIKeyRKNIVQQWZBOSSI-UHFFFAOYSA-N
MW115.20 g/mol
LogP1.87
Rot. Bonds1

About 1-(propan-2-ylideneamino)ethenethiol

1-(propan-2-ylideneamino)ethenethiol (PubChem CID 121429128) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is 1-(propan-2-ylideneamino)ethenethiol.

Molecular Properties

Compound Name1-(propan-2-ylideneamino)ethenethiol
PubChem CID121429128
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name1-(propan-2-ylideneamino)ethenethiol
SMILESC=C(S)N=C(C)C
InChIInChI=1S/C5H9NS/c1-4(2)6-5(3)7/h7H,3H2,1-2H3
InChIKeyRKNIVQQWZBOSSI-UHFFFAOYSA-N
XLogP1.87
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylideneamino)ethenethiol?
The IUPAC name of 1-(propan-2-ylideneamino)ethenethiol (CID 121429128) is 1-(propan-2-ylideneamino)ethenethiol.
What is the SMILES notation for 1-(propan-2-ylideneamino)ethenethiol?
The canonical SMILES for 1-(propan-2-ylideneamino)ethenethiol is C=C(S)N=C(C)C.
What is the InChIKey of 1-(propan-2-ylideneamino)ethenethiol?
The InChIKey is RKNIVQQWZBOSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c1-4(2)6-5(3)7/h7H,3H2,1-2H3.
What are the key properties of 1-(propan-2-ylideneamino)ethenethiol?
1-(propan-2-ylideneamino)ethenethiol has a molecular weight of 115.20 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylideneamino)ethenethiol is sourced from PubChem (CID 121429128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).