3-aminobuta-1,3-diene-2-thiol

C4H7NS — CID 129207423

IUPAC3-aminobuta-1,3-diene-2-thiol
SMILESC=C(N)C(=C)S
InChIInChI=1S/C4H7NS/c1-3(5)4(2)6/h6H,1-2,5H2
InChIKeyITSZQIJWCSJJDK-UHFFFAOYSA-N
MW101.17 g/mol
LogP0.90
Rot. Bonds1

About 3-aminobuta-1,3-diene-2-thiol

3-aminobuta-1,3-diene-2-thiol (PubChem CID 129207423) has the molecular formula C4H7NS and a molecular weight of 101.17 g/mol. Its IUPAC name is 3-aminobuta-1,3-diene-2-thiol.

Molecular Properties

Compound Name3-aminobuta-1,3-diene-2-thiol
PubChem CID129207423
Molecular FormulaC4H7NS
Molecular Weight101.17 g/mol
Exact Mass101.03
IUPAC Name3-aminobuta-1,3-diene-2-thiol
SMILESC=C(N)C(=C)S
InChIInChI=1S/C4H7NS/c1-3(5)4(2)6/h6H,1-2,5H2
InChIKeyITSZQIJWCSJJDK-UHFFFAOYSA-N
XLogP0.90
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.17
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-3,4-diaminopenta-2,4-diene-2-thiol
CID 147166745
bis(carbamodithioic acid);2-methylprop-1-ene
CID 88714741
2-aminoprop-2-enamide
CID 3332061
CID 172737064
CID 172737064
arsane;carbamodithioic acid
CID 174247077
CID 136815144
CID 136815144
CID 157375712
CID 157375712
carbamodithioic acid;carbonotrithioic acid
CID 88693688
carbamodithioic acid;indigane
CID 174684923
carbamodithioic acid;cobalt
CID 162211003
carbamodithioic acid;selane
CID 174428895
carbamodithioic acid;hydroiodide
CID 86734769

Frequently Asked Questions

What is the IUPAC name of 3-aminobuta-1,3-diene-2-thiol?
The IUPAC name of 3-aminobuta-1,3-diene-2-thiol (CID 129207423) is 3-aminobuta-1,3-diene-2-thiol.
What is the SMILES notation for 3-aminobuta-1,3-diene-2-thiol?
The canonical SMILES for 3-aminobuta-1,3-diene-2-thiol is C=C(N)C(=C)S.
What is the InChIKey of 3-aminobuta-1,3-diene-2-thiol?
The InChIKey is ITSZQIJWCSJJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NS/c1-3(5)4(2)6/h6H,1-2,5H2.
What are the key properties of 3-aminobuta-1,3-diene-2-thiol?
3-aminobuta-1,3-diene-2-thiol has a molecular weight of 101.17 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobuta-1,3-diene-2-thiol is sourced from PubChem (CID 129207423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).