S-[(2E)-2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]hydrazinyl] N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate

C19H17N5O3S — CID 177445778

About S-[(2E)-2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]hydrazinyl] N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate

S-[(2E)-2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]hydrazinyl] N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate (PubChem CID 177445778) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is S-[(2E)-2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]hydrazinyl] N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate.

Molecular Properties

• Compound Name: S-[(2E)-2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]hydrazinyl] N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate
• PubChem CID: 177445778
• Molecular Formula: C19H17N5O3S
• Molecular Weight: 395.44 g/mol
• Exact Mass: 395.11
• IUPAC Name: S-[(2E)-2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]hydrazinyl] N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate
• SMILES: COc1ccc(/C=C/C=N/NSC(=O)/N=N/c2c(O)[nH]c3ccccc23)cc1
• InChI: InChI=1S/C19H17N5O3S/c1-27-14-10-8-13(9-11-14)5-4-12-20-24-28-19(26)23-22-17-15-6-2-3-7-16(15)21-18(17)25/h2-12,21,24-25H,1H3/b5-4+,20-12+,23-22+
• InChIKey: DSHGGSOBGVAOPE-PMGIRWSGSA-N
• XLogP: 5.02
• TPSA: 111.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.44
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(2E)-2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]hydrazinyl] N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate?

The IUPAC name of S-[(2E)-2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]hydrazinyl] N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate (CID 177445778) is S-[(2E)-2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]hydrazinyl] N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate.

What is the SMILES notation for S-[(2E)-2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]hydrazinyl] N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate?

The canonical SMILES for S-[(2E)-2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]hydrazinyl] N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate is COc1ccc(/C=C/C=N/NSC(=O)/N=N/c2c(O)[nH]c3ccccc23)cc1.

What is the InChIKey of S-[(2E)-2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]hydrazinyl] N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate?

The InChIKey is DSHGGSOBGVAOPE-PMGIRWSGSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-27-14-10-8-13(9-11-14)5-4-12-20-24-28-19(26)23-22-17-15-6-2-3-7-16(15)21-18(17)25/h2-12,21,24-25H,1H3/b5-4+,20-12+,23-22+.

What are the key properties of S-[(2E)-2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]hydrazinyl] N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate?

S-[(2E)-2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]hydrazinyl] N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate has a molecular weight of 395.44 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(2E)-2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]hydrazinyl] N-[(2-hydroxy-1H-indol-3-yl)imino]carbamothioate is sourced from PubChem (CID 177445778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).