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

C15H19N5OS2 — CID 24814933

IUPAC1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2CC)cc1
InChIInChI=1S/C15H19N5OS2/c1-3-9-16-14(22)17-11-5-7-12(8-6-11)21-10-13-18-19-15(23)20(13)4-2/h3,5-8H,1,4,9-10H2,2H3,(H,19,23)(H2,16,17,22)
InChIKeyUPUMXZRFTISXSP-UHFFFAOYSA-N
MW349.49 g/mol
LogP3.01
Rot. Bonds7

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

1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea (PubChem CID 24814933) has the molecular formula C15H19N5OS2 and a molecular weight of 349.49 g/mol. Its IUPAC name is 1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea
PubChem CID24814933
Molecular FormulaC15H19N5OS2
Molecular Weight349.49 g/mol
Exact Mass349.10
IUPAC Name1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2CC)cc1
InChIInChI=1S/C15H19N5OS2/c1-3-9-16-14(22)17-11-5-7-12(8-6-11)21-10-13-18-19-15(23)20(13)4-2/h3,5-8H,1,4,9-10H2,2H3,(H,19,23)(H2,16,17,22)
InChIKeyUPUMXZRFTISXSP-UHFFFAOYSA-N
XLogP3.01
TPSA66.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 53.01
H-Bond Donors ≤ 53
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-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea (CID 24814933) is 1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2CC)cc1.
What is the InChIKey of 1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea?
The InChIKey is UPUMXZRFTISXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS2/c1-3-9-16-14(22)17-11-5-7-12(8-6-11)21-10-13-18-19-15(23)20(13)4-2/h3,5-8H,1,4,9-10H2,2H3,(H,19,23)(H2,16,17,22).
What are the key properties of 1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea?
1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea has a molecular weight of 349.49 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 24814933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).