1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea

C20H21N5S2 — CID 3001226

IUPAC1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(-c2n[nH]c(=S)n2CCc2ccccc2)cc1
InChIInChI=1S/C20H21N5S2/c1-2-13-21-19(26)22-17-10-8-16(9-11-17)18-23-24-20(27)25(18)14-12-15-6-4-3-5-7-15/h2-11H,1,12-14H2,(H,24,27)(H2,21,22,26)
InChIKeyNIBWZASBWCADEX-UHFFFAOYSA-N
MW395.56 g/mol
LogP4.32
Rot. Bonds7

About 1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea

1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea (PubChem CID 3001226) has the molecular formula C20H21N5S2 and a molecular weight of 395.56 g/mol. Its IUPAC name is 1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea
PubChem CID3001226
Molecular FormulaC20H21N5S2
Molecular Weight395.56 g/mol
Exact Mass395.12
IUPAC Name1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(-c2n[nH]c(=S)n2CCc2ccccc2)cc1
InChIInChI=1S/C20H21N5S2/c1-2-13-21-19(26)22-17-10-8-16(9-11-17)18-23-24-20(27)25(18)14-12-15-6-4-3-5-7-15/h2-11H,1,12-14H2,(H,24,27)(H2,21,22,26)
InChIKeyNIBWZASBWCADEX-UHFFFAOYSA-N
XLogP4.32
TPSA57.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.56
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea (CID 3001226) is 1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(-c2n[nH]c(=S)n2CCc2ccccc2)cc1.
What is the InChIKey of 1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea?
The InChIKey is NIBWZASBWCADEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5S2/c1-2-13-21-19(26)22-17-10-8-16(9-11-17)18-23-24-20(27)25(18)14-12-15-6-4-3-5-7-15/h2-11H,1,12-14H2,(H,24,27)(H2,21,22,26).
What are the key properties of 1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea?
1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea has a molecular weight of 395.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 3001226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).