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

C11H11N5O2S2 — CID 71655801

IUPAC1-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESCOc1cccc(/C=N\NC(=O)Nc2n[nH]c(=S)s2)c1
InChIInChI=1S/C11H11N5O2S2/c1-18-8-4-2-3-7(5-8)6-12-14-9(17)13-10-15-16-11(19)20-10/h2-6H,1H3,(H,16,19)(H2,13,14,15,17)/b12-6-
InChIKeyUYHORNAFBURWKB-SDQBBNPISA-N
MW309.38 g/mol
LogP2.36
Rot. Bonds4

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

1-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (PubChem CID 71655801) has the molecular formula C11H11N5O2S2 and a molecular weight of 309.38 g/mol. Its IUPAC name is 1-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
PubChem CID71655801
Molecular FormulaC11H11N5O2S2
Molecular Weight309.38 g/mol
Exact Mass309.04
IUPAC Name1-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESCOc1cccc(/C=N\NC(=O)Nc2n[nH]c(=S)s2)c1
InChIInChI=1S/C11H11N5O2S2/c1-18-8-4-2-3-7(5-8)6-12-14-9(17)13-10-15-16-11(19)20-10/h2-6H,1H3,(H,16,19)(H2,13,14,15,17)/b12-6-
InChIKeyUYHORNAFBURWKB-SDQBBNPISA-N
XLogP2.36
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

Anisaldehyde, thiosemicarbazone
CID 6864775
3-Methoxybenzaldehyde thiosemicarbazone
CID 5375908
2-((2-Methoxybenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (10)
CID 122172769
2-((3,5-Dimethoxybenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (11)
CID 122172770
4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6894348
[(E)-[(4-methoxyphenyl)methylidene]amino]urea
CID 9574903
5-[(E)-(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
CID 15483757
1-[(E)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 44435845
1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 44435861
[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 5354101
1-hydroxy-3-[(E)-(3-methoxyphenyl)methylideneamino]urea
CID 11095855
4-[[(4-Methoxyphenyl)methylidene]amino]-1,2,4-triazole-3-thiol
CID 5343347

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (CID 71655801) is 1-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is COc1cccc(/C=N\NC(=O)Nc2n[nH]c(=S)s2)c1.
What is the InChIKey of 1-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The InChIKey is UYHORNAFBURWKB-SDQBBNPISA-N. The full InChI is InChI=1S/C11H11N5O2S2/c1-18-8-4-2-3-7(5-8)6-12-14-9(17)13-10-15-16-11(19)20-10/h2-6H,1H3,(H,16,19)(H2,13,14,15,17)/b12-6-.
What are the key properties of 1-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
1-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea has a molecular weight of 309.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 71655801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).