1-(N-phenylanilino)-3-prop-2-enylthiourea

C16H17N3S — CID 2208076

IUPAC1-(N-phenylanilino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17N3S/c1-2-13-17-16(20)18-19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h2-12H,1,13H2,(H2,17,18,20)
InChIKeyDYJGYEDTUDSDDM-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.39
Rot. Bonds5

About 1-(N-phenylanilino)-3-prop-2-enylthiourea

1-(N-phenylanilino)-3-prop-2-enylthiourea (PubChem CID 2208076) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-(N-phenylanilino)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(N-phenylanilino)-3-prop-2-enylthiourea
PubChem CID2208076
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name1-(N-phenylanilino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17N3S/c1-2-13-17-16(20)18-19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h2-12H,1,13H2,(H2,17,18,20)
InChIKeyDYJGYEDTUDSDDM-UHFFFAOYSA-N
XLogP3.39
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(N-phenylanilino)-3-prop-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(N-phenylanilino)-3-prop-2-enylthiourea?
The IUPAC name of 1-(N-phenylanilino)-3-prop-2-enylthiourea (CID 2208076) is 1-(N-phenylanilino)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(N-phenylanilino)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(N-phenylanilino)-3-prop-2-enylthiourea is C=CCNC(=S)NN(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(N-phenylanilino)-3-prop-2-enylthiourea?
The InChIKey is DYJGYEDTUDSDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-2-13-17-16(20)18-19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h2-12H,1,13H2,(H2,17,18,20).
What are the key properties of 1-(N-phenylanilino)-3-prop-2-enylthiourea?
1-(N-phenylanilino)-3-prop-2-enylthiourea has a molecular weight of 283.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-phenylanilino)-3-prop-2-enylthiourea is sourced from PubChem (CID 2208076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).