1-cyano-3-prop-2-enylthiourea

C5H7N3S — CID 4712053

IUPAC1-cyano-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC#N
InChIInChI=1S/C5H7N3S/c1-2-3-7-5(9)8-4-6/h2H,1,3H2,(H2,7,8,9)
InChIKeySIPUVDMTGKCNOP-UHFFFAOYSA-N
MW141.20 g/mol
LogP0.12
Rot. Bonds2

About 1-cyano-3-prop-2-enylthiourea

1-cyano-3-prop-2-enylthiourea (PubChem CID 4712053) has the molecular formula C5H7N3S and a molecular weight of 141.20 g/mol. Its IUPAC name is 1-cyano-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-cyano-3-prop-2-enylthiourea
PubChem CID4712053
Molecular FormulaC5H7N3S
Molecular Weight141.20 g/mol
Exact Mass141.04
IUPAC Name1-cyano-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC#N
InChIInChI=1S/C5H7N3S/c1-2-3-7-5(9)8-4-6/h2H,1,3H2,(H2,7,8,9)
InChIKeySIPUVDMTGKCNOP-UHFFFAOYSA-N
XLogP0.12
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.20
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-prop-2-enylthiourea?
The IUPAC name of 1-cyano-3-prop-2-enylthiourea (CID 4712053) is 1-cyano-3-prop-2-enylthiourea.
What is the SMILES notation for 1-cyano-3-prop-2-enylthiourea?
The canonical SMILES for 1-cyano-3-prop-2-enylthiourea is C=CCNC(=S)NC#N.
What is the InChIKey of 1-cyano-3-prop-2-enylthiourea?
The InChIKey is SIPUVDMTGKCNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3S/c1-2-3-7-5(9)8-4-6/h2H,1,3H2,(H2,7,8,9).
What are the key properties of 1-cyano-3-prop-2-enylthiourea?
1-cyano-3-prop-2-enylthiourea has a molecular weight of 141.20 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-prop-2-enylthiourea is sourced from PubChem (CID 4712053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).