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

C20H19Cl2N5S2 — CID 3001228

IUPAC1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2C)cc1
InChIInChI=1S/C20H19Cl2N5S2/c1-3-10-23-19(28)24-16-8-5-13(6-9-16)18-25-26-20(27(18)2)29-12-14-4-7-15(21)11-17(14)22/h3-9,11H,1,10,12H2,2H3,(H2,23,24,28)
InChIKeyQQXGLUFZFSSNBW-UHFFFAOYSA-N
MW464.45 g/mol
LogP5.55
Rot. Bonds7

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

1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea (PubChem CID 3001228) has the molecular formula C20H19Cl2N5S2 and a molecular weight of 464.45 g/mol. Its IUPAC name is 1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea
PubChem CID3001228
Molecular FormulaC20H19Cl2N5S2
Molecular Weight464.45 g/mol
Exact Mass463.05
IUPAC Name1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2C)cc1
InChIInChI=1S/C20H19Cl2N5S2/c1-3-10-23-19(28)24-16-8-5-13(6-9-16)18-25-26-20(27(18)2)29-12-14-4-7-15(21)11-17(14)22/h3-9,11H,1,10,12H2,2H3,(H2,23,24,28)
InChIKeyQQXGLUFZFSSNBW-UHFFFAOYSA-N
XLogP5.55
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 55.55
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-methyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea (CID 3001228) is 1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-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-methyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)n2C)cc1.
What is the InChIKey of 1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea?
The InChIKey is QQXGLUFZFSSNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5S2/c1-3-10-23-19(28)24-16-8-5-13(6-9-16)18-25-26-20(27(18)2)29-12-14-4-7-15(21)11-17(14)22/h3-9,11H,1,10,12H2,2H3,(H2,23,24,28).
What are the key properties of 1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea?
1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea has a molecular weight of 464.45 g/mol, XLogP of 5.55, 7 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-methyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 3001228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).