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

C10H9N5OS2 — CID 71655799

IUPAC1-[(Z)-benzylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=C(N/N=C\c1ccccc1)Nc1n[nH]c(=S)s1
InChIInChI=1S/C10H9N5OS2/c16-8(12-9-14-15-10(17)18-9)13-11-6-7-4-2-1-3-5-7/h1-6H,(H,15,17)(H2,12,13,14,16)/b11-6-
InChIKeyLENKNOYOCGHKCP-WDZFZDKYSA-N
MW279.35 g/mol
LogP2.36
Rot. Bonds3

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

1-[(Z)-benzylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (PubChem CID 71655799) has the molecular formula C10H9N5OS2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-[(Z)-benzylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(Z)-benzylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
PubChem CID71655799
Molecular FormulaC10H9N5OS2
Molecular Weight279.35 g/mol
Exact Mass279.02
IUPAC Name1-[(Z)-benzylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=C(N/N=C\c1ccccc1)Nc1n[nH]c(=S)s1
InChIInChI=1S/C10H9N5OS2/c16-8(12-9-14-15-10(17)18-9)13-11-6-7-4-2-1-3-5-7/h1-6H,(H,15,17)(H2,12,13,14,16)/b11-6-
InChIKeyLENKNOYOCGHKCP-WDZFZDKYSA-N
XLogP2.36
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.36
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)-benzylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[(Z)-benzylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (CID 71655799) is 1-[(Z)-benzylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[(Z)-benzylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[(Z)-benzylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is O=C(N/N=C\c1ccccc1)Nc1n[nH]c(=S)s1.
What is the InChIKey of 1-[(Z)-benzylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The InChIKey is LENKNOYOCGHKCP-WDZFZDKYSA-N. The full InChI is InChI=1S/C10H9N5OS2/c16-8(12-9-14-15-10(17)18-9)13-11-6-7-4-2-1-3-5-7/h1-6H,(H,15,17)(H2,12,13,14,16)/b11-6-.
What are the key properties of 1-[(Z)-benzylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
1-[(Z)-benzylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea has a molecular weight of 279.35 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-benzylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 71655799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).