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

C15H19N5OS2 — CID 24814651

IUPAC1-ethyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea
SMILESC=CCn1c(COc2ccc(NC(=S)NCC)cc2)n[nH]c1=S
InChIInChI=1S/C15H19N5OS2/c1-3-9-20-13(18-19-15(20)23)10-21-12-7-5-11(6-8-12)17-14(22)16-4-2/h3,5-8H,1,4,9-10H2,2H3,(H,19,23)(H2,16,17,22)
InChIKeyBJZLKLVMLTVEEY-UHFFFAOYSA-N
MW349.49 g/mol
LogP3.01
Rot. Bonds7

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

1-ethyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea (PubChem CID 24814651) has the molecular formula C15H19N5OS2 and a molecular weight of 349.49 g/mol. Its IUPAC name is 1-ethyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea
PubChem CID24814651
Molecular FormulaC15H19N5OS2
Molecular Weight349.49 g/mol
Exact Mass349.10
IUPAC Name1-ethyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea
SMILESC=CCn1c(COc2ccc(NC(=S)NCC)cc2)n[nH]c1=S
InChIInChI=1S/C15H19N5OS2/c1-3-9-20-13(18-19-15(20)23)10-21-12-7-5-11(6-8-12)17-14(22)16-4-2/h3,5-8H,1,4,9-10H2,2H3,(H,19,23)(H2,16,17,22)
InChIKeyBJZLKLVMLTVEEY-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-ethyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
The IUPAC name of 1-ethyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea (CID 24814651) is 1-ethyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
The canonical SMILES for 1-ethyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea is C=CCn1c(COc2ccc(NC(=S)NCC)cc2)n[nH]c1=S.
What is the InChIKey of 1-ethyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
The InChIKey is BJZLKLVMLTVEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS2/c1-3-9-20-13(18-19-15(20)23)10-21-12-7-5-11(6-8-12)17-14(22)16-4-2/h3,5-8H,1,4,9-10H2,2H3,(H,19,23)(H2,16,17,22).
What are the key properties of 1-ethyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
1-ethyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea 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-ethyl-3-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea is sourced from PubChem (CID 24814651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).