1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea

C15H22N6O2S2 — CID 46234716

About 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea

1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea (PubChem CID 46234716) has the molecular formula C15H22N6O2S2 and a molecular weight of 382.52 g/mol. Its IUPAC name is 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea.

Molecular Properties

• Compound Name: 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
• PubChem CID: 46234716
• Molecular Formula: C15H22N6O2S2
• Molecular Weight: 382.52 g/mol
• Exact Mass: 382.12
• IUPAC Name: 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
• SMILES: CNC(=S)N/N=C(C)/C(C)=N\NC(=S)NCCc1ccc(O)c(O)c1
• InChI: InChI=1S/C15H22N6O2S2/c1-9(18-20-14(24)16-3)10(2)19-21-15(25)17-7-6-11-4-5-12(22)13(23)8-11/h4-5,8,22-23H,6-7H2,1-3H3,(H2,16,20,24)(H2,17,21,25)/b18-9+,19-10-
• InChIKey: UKNKRPLBPVMXGR-LRPCQRGVSA-N
• XLogP: 0.95
• TPSA: 113.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.52
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea?

The IUPAC name of 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea (CID 46234716) is 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea.

What is the SMILES notation for 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea?

The canonical SMILES for 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea is CNC(=S)N/N=C(C)/C(C)=N\NC(=S)NCCc1ccc(O)c(O)c1.

What is the InChIKey of 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea?

The InChIKey is UKNKRPLBPVMXGR-LRPCQRGVSA-N. The full InChI is InChI=1S/C15H22N6O2S2/c1-9(18-20-14(24)16-3)10(2)19-21-15(25)17-7-6-11-4-5-12(22)13(23)8-11/h4-5,8,22-23H,6-7H2,1-3H3,(H2,16,20,24)(H2,17,21,25)/b18-9+,19-10-.

What are the key properties of 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea?

1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea has a molecular weight of 382.52 g/mol, XLogP of 0.95, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea is sourced from PubChem (CID 46234716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).