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

C11H10ClN5OS2 — CID 71720535

IUPAC1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESC/C(=N/NC(=O)Nc1n[nH]c(=S)s1)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN5OS2/c1-6(7-2-4-8(12)5-3-7)14-15-9(18)13-10-16-17-11(19)20-10/h2-5H,1H3,(H,17,19)(H2,13,15,16,18)/b14-6-
InChIKeyZFQFPYLMIYXQLH-NSIKDUERSA-N
MW327.82 g/mol
LogP3.40
Rot. Bonds3

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

1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (PubChem CID 71720535) has the molecular formula C11H10ClN5OS2 and a molecular weight of 327.82 g/mol. Its IUPAC name is 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
PubChem CID71720535
Molecular FormulaC11H10ClN5OS2
Molecular Weight327.82 g/mol
Exact Mass327.00
IUPAC Name1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESC/C(=N/NC(=O)Nc1n[nH]c(=S)s1)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN5OS2/c1-6(7-2-4-8(12)5-3-7)14-15-9(18)13-10-16-17-11(19)20-10/h2-5H,1H3,(H,17,19)(H2,13,15,16,18)/b14-6-
InChIKeyZFQFPYLMIYXQLH-NSIKDUERSA-N
XLogP3.40
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.40
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)-1-(4-chlorophenyl)ethylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (CID 71720535) is 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is C/C(=N/NC(=O)Nc1n[nH]c(=S)s1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The InChIKey is ZFQFPYLMIYXQLH-NSIKDUERSA-N. The full InChI is InChI=1S/C11H10ClN5OS2/c1-6(7-2-4-8(12)5-3-7)14-15-9(18)13-10-16-17-11(19)20-10/h2-5H,1H3,(H,17,19)(H2,13,15,16,18)/b14-6-.
What are the key properties of 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea has a molecular weight of 327.82 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 71720535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).