1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea

C25H21Cl2N5S2 — CID 3001229

IUPAC1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1
InChIInChI=1S/C25H21Cl2N5S2/c1-2-14-28-24(33)29-20-12-9-17(10-13-20)23-30-31-25(32(23)21-6-4-3-5-7-21)34-16-18-8-11-19(26)15-22(18)27/h2-13,15H,1,14,16H2,(H2,28,29,33)
InChIKeyAPNDYUWAJPHTEO-UHFFFAOYSA-N
MW526.52 g/mol
LogP7.01
Rot. Bonds8

About 1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea

1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea (PubChem CID 3001229) has the molecular formula C25H21Cl2N5S2 and a molecular weight of 526.52 g/mol. Its IUPAC name is 1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea
PubChem CID3001229
Molecular FormulaC25H21Cl2N5S2
Molecular Weight526.52 g/mol
Exact Mass525.06
IUPAC Name1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1
InChIInChI=1S/C25H21Cl2N5S2/c1-2-14-28-24(33)29-20-12-9-17(10-13-20)23-30-31-25(32(23)21-6-4-3-5-7-21)34-16-18-8-11-19(26)15-22(18)27/h2-13,15H,1,14,16H2,(H2,28,29,33)
InChIKeyAPNDYUWAJPHTEO-UHFFFAOYSA-N
XLogP7.01
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea (CID 3001229) is 1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1.
What is the InChIKey of 1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea?
The InChIKey is APNDYUWAJPHTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5S2/c1-2-14-28-24(33)29-20-12-9-17(10-13-20)23-30-31-25(32(23)21-6-4-3-5-7-21)34-16-18-8-11-19(26)15-22(18)27/h2-13,15H,1,14,16H2,(H2,28,29,33).
What are the key properties of 1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea?
1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea has a molecular weight of 526.52 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 3001229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).