1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea

C16H17Cl2N3O2S2 — CID 11647393

IUPAC1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C(\C)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C16H17Cl2N3O2S2/c1-9(20-21-16(24)19-5-6-23-2)11-8-25-15(14(11)22)10-3-4-12(17)13(18)7-10/h3-4,7-8,22H,5-6H2,1-2H3,(H2,19,21,24)/b20-9+
InChIKeySOOICQGIIARKBQ-AWQFTUOYSA-N
MW418.37 g/mol
LogP4.26
Rot. Bonds6

About 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea

1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 11647393) has the molecular formula C16H17Cl2N3O2S2 and a molecular weight of 418.37 g/mol. Its IUPAC name is 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID11647393
Molecular FormulaC16H17Cl2N3O2S2
Molecular Weight418.37 g/mol
Exact Mass417.01
IUPAC Name1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C(\C)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C16H17Cl2N3O2S2/c1-9(20-21-16(24)19-5-6-23-2)11-8-25-15(14(11)22)10-3-4-12(17)13(18)7-10/h3-4,7-8,22H,5-6H2,1-2H3,(H2,19,21,24)/b20-9+
InChIKeySOOICQGIIARKBQ-AWQFTUOYSA-N
XLogP4.26
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea 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-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea (CID 11647393) is 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)N/N=C(\C)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is SOOICQGIIARKBQ-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O2S2/c1-9(20-21-16(24)19-5-6-23-2)11-8-25-15(14(11)22)10-3-4-12(17)13(18)7-10/h3-4,7-8,22H,5-6H2,1-2H3,(H2,19,21,24)/b20-9+.
What are the key properties of 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 418.37 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 11647393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).