1-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea

C15H13Cl2N3OS — CID 5333107

IUPAC1-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C15H13Cl2N3OS/c1-2-7-18-15(22)20-19-9-11-4-6-14(21-11)12-5-3-10(16)8-13(12)17/h2-6,8-9H,1,7H2,(H2,18,20,22)/b19-9+
InChIKeyMJQQWDGHIOIFSN-DJKKODMXSA-N
MW354.26 g/mol
LogP4.24
Rot. Bonds5

About 1-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea

1-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 5333107) has the molecular formula C15H13Cl2N3OS and a molecular weight of 354.26 g/mol. Its IUPAC name is 1-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID5333107
Molecular FormulaC15H13Cl2N3OS
Molecular Weight354.26 g/mol
Exact Mass353.02
IUPAC Name1-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C15H13Cl2N3OS/c1-2-7-18-15(22)20-19-9-11-4-6-14(21-11)12-5-3-10(16)8-13(12)17/h2-6,8-9H,1,7H2,(H2,18,20,22)/b19-9+
InChIKeyMJQQWDGHIOIFSN-DJKKODMXSA-N
XLogP4.24
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-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-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea (CID 5333107) is 1-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 1-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is MJQQWDGHIOIFSN-DJKKODMXSA-N. The full InChI is InChI=1S/C15H13Cl2N3OS/c1-2-7-18-15(22)20-19-9-11-4-6-14(21-11)12-5-3-10(16)8-13(12)17/h2-6,8-9H,1,7H2,(H2,18,20,22)/b19-9+.
What are the key properties of 1-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 354.26 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 5333107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).