1-[(Z)-(4-fluorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea

C10H8FN5OS2 — CID 73351154

IUPAC1-[(Z)-(4-fluorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=C(N/N=C\c1ccc(F)cc1)Nc1n[nH]c(=S)s1
InChIInChI=1S/C10H8FN5OS2/c11-7-3-1-6(2-4-7)5-12-14-8(17)13-9-15-16-10(18)19-9/h1-5H,(H,16,18)(H2,13,14,15,17)/b12-5-
InChIKeyTUIIAWLZJYEVCV-XGICHPGQSA-N
MW297.34 g/mol
LogP2.50
Rot. Bonds3

About 1-[(Z)-(4-fluorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea

1-[(Z)-(4-fluorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (PubChem CID 73351154) has the molecular formula C10H8FN5OS2 and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-[(Z)-(4-fluorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(Z)-(4-fluorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
PubChem CID73351154
Molecular FormulaC10H8FN5OS2
Molecular Weight297.34 g/mol
Exact Mass297.02
IUPAC Name1-[(Z)-(4-fluorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=C(N/N=C\c1ccc(F)cc1)Nc1n[nH]c(=S)s1
InChIInChI=1S/C10H8FN5OS2/c11-7-3-1-6(2-4-7)5-12-14-8(17)13-9-15-16-10(18)19-9/h1-5H,(H,16,18)(H2,13,14,15,17)/b12-5-
InChIKeyTUIIAWLZJYEVCV-XGICHPGQSA-N
XLogP2.50
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-fluorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[(Z)-(4-fluorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (CID 73351154) is 1-[(Z)-(4-fluorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[(Z)-(4-fluorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[(Z)-(4-fluorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is O=C(N/N=C\c1ccc(F)cc1)Nc1n[nH]c(=S)s1.
What is the InChIKey of 1-[(Z)-(4-fluorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The InChIKey is TUIIAWLZJYEVCV-XGICHPGQSA-N. The full InChI is InChI=1S/C10H8FN5OS2/c11-7-3-1-6(2-4-7)5-12-14-8(17)13-9-15-16-10(18)19-9/h1-5H,(H,16,18)(H2,13,14,15,17)/b12-5-.
What are the key properties of 1-[(Z)-(4-fluorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
1-[(Z)-(4-fluorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea has a molecular weight of 297.34 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-fluorophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 73351154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).