[(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea

C12H12N4O2S2 — CID 10870565

IUPAC[(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12N4O2S2/c13-12(19)15-14-9-10-5-4-8-16(10)20(17,18)11-6-2-1-3-7-11/h1-9H,(H3,13,15,19)/b14-9+
InChIKeyRZZJDOPYLCTQQT-NTEUORMPSA-N
MW308.39 g/mol
LogP0.89
Rot. Bonds4

About [(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea

[(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea (PubChem CID 10870565) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is [(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea
PubChem CID10870565
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name[(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12N4O2S2/c13-12(19)15-14-9-10-5-4-8-16(10)20(17,18)11-6-2-1-3-7-11/h1-9H,(H3,13,15,19)/b14-9+
InChIKeyRZZJDOPYLCTQQT-NTEUORMPSA-N
XLogP0.89
TPSA89.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
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'}

Analyze [(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea (CID 10870565) is [(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea is NC(=S)N/N=C/c1cccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea?
The InChIKey is RZZJDOPYLCTQQT-NTEUORMPSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c13-12(19)15-14-9-10-5-4-8-16(10)20(17,18)11-6-2-1-3-7-11/h1-9H,(H3,13,15,19)/b14-9+.
What are the key properties of [(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea?
[(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea has a molecular weight of 308.39 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 10870565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).