1-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea

C18H24Cl2N6OS — CID 76684479

IUPAC1-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea
SMILESCCCNC(=S)N(CCN1CCOCC1)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C18H24Cl2N6OS/c1-2-5-21-18(28)25(7-6-24-8-10-27-11-9-24)17-13-26(23-22-17)14-3-4-15(19)16(20)12-14/h3-4,12-13H,2,5-11H2,1H3,(H,21,28)
InChIKeyWJEUVJYUXSUMEZ-UHFFFAOYSA-N
MW443.40 g/mol
LogP3.00
Rot. Bonds7

About 1-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea

1-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea (PubChem CID 76684479) has the molecular formula C18H24Cl2N6OS and a molecular weight of 443.40 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea
PubChem CID76684479
Molecular FormulaC18H24Cl2N6OS
Molecular Weight443.40 g/mol
Exact Mass442.11
IUPAC Name1-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea
SMILESCCCNC(=S)N(CCN1CCOCC1)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C18H24Cl2N6OS/c1-2-5-21-18(28)25(7-6-24-8-10-27-11-9-24)17-13-26(23-22-17)14-3-4-15(19)16(20)12-14/h3-4,12-13H,2,5-11H2,1H3,(H,21,28)
InChIKeyWJEUVJYUXSUMEZ-UHFFFAOYSA-N
XLogP3.00
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea 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-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea (CID 76684479) is 1-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea is CCCNC(=S)N(CCN1CCOCC1)c1cn(-c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea?
The InChIKey is WJEUVJYUXSUMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N6OS/c1-2-5-21-18(28)25(7-6-24-8-10-27-11-9-24)17-13-26(23-22-17)14-3-4-15(19)16(20)12-14/h3-4,12-13H,2,5-11H2,1H3,(H,21,28).
What are the key properties of 1-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea?
1-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea has a molecular weight of 443.40 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)triazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-propylthiourea is sourced from PubChem (CID 76684479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).