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

C14H19N5OS2 — CID 24814649

IUPAC1-ethyl-3-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea
SMILESCCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2CC)cc1
InChIInChI=1S/C14H19N5OS2/c1-3-15-13(21)16-10-5-7-11(8-6-10)20-9-12-17-18-14(22)19(12)4-2/h5-8H,3-4,9H2,1-2H3,(H,18,22)(H2,15,16,21)
InChIKeyATQYBQBWBNWKBK-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.85
Rot. Bonds6

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

1-ethyl-3-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea (PubChem CID 24814649) has the molecular formula C14H19N5OS2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-ethyl-3-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea
PubChem CID24814649
Molecular FormulaC14H19N5OS2
Molecular Weight337.47 g/mol
Exact Mass337.10
IUPAC Name1-ethyl-3-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea
SMILESCCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2CC)cc1
InChIInChI=1S/C14H19N5OS2/c1-3-15-13(21)16-10-5-7-11(8-6-10)20-9-12-17-18-14(22)19(12)4-2/h5-8H,3-4,9H2,1-2H3,(H,18,22)(H2,15,16,21)
InChIKeyATQYBQBWBNWKBK-UHFFFAOYSA-N
XLogP2.85
TPSA66.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
The IUPAC name of 1-ethyl-3-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea (CID 24814649) is 1-ethyl-3-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
The canonical SMILES for 1-ethyl-3-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea is CCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2CC)cc1.
What is the InChIKey of 1-ethyl-3-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
The InChIKey is ATQYBQBWBNWKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS2/c1-3-15-13(21)16-10-5-7-11(8-6-10)20-9-12-17-18-14(22)19(12)4-2/h5-8H,3-4,9H2,1-2H3,(H,18,22)(H2,15,16,21).
What are the key properties of 1-ethyl-3-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea?
1-ethyl-3-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea has a molecular weight of 337.47 g/mol, XLogP of 2.85, 6 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-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]thiourea is sourced from PubChem (CID 24814649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).