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

C10H8BrN5OS2 — CID 23661710

IUPAC1-[(E)-(4-bromophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=C(N/N=C/c1ccc(Br)cc1)Nc1n[nH]c(=S)s1
InChIInChI=1S/C10H8BrN5OS2/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+
InChIKeyIFEPNUWGMXQWOG-LFYBBSHMSA-N
MW358.25 g/mol
LogP3.12
Rot. Bonds3

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

1-[(E)-(4-bromophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (PubChem CID 23661710) has the molecular formula C10H8BrN5OS2 and a molecular weight of 358.25 g/mol. Its IUPAC name is 1-[(E)-(4-bromophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(E)-(4-bromophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
PubChem CID23661710
Molecular FormulaC10H8BrN5OS2
Molecular Weight358.25 g/mol
Exact Mass356.94
IUPAC Name1-[(E)-(4-bromophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=C(N/N=C/c1ccc(Br)cc1)Nc1n[nH]c(=S)s1
InChIInChI=1S/C10H8BrN5OS2/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+
InChIKeyIFEPNUWGMXQWOG-LFYBBSHMSA-N
XLogP3.12
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 53.12
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-[(E)-(4-bromophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[(E)-(4-bromophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (CID 23661710) is 1-[(E)-(4-bromophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[(E)-(4-bromophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[(E)-(4-bromophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is O=C(N/N=C/c1ccc(Br)cc1)Nc1n[nH]c(=S)s1.
What is the InChIKey of 1-[(E)-(4-bromophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The InChIKey is IFEPNUWGMXQWOG-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H8BrN5OS2/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-[(E)-(4-bromophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
1-[(E)-(4-bromophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea has a molecular weight of 358.25 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-bromophenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 23661710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).