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

C12H12N4O2S2 — CID 85296135

IUPAC[[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccn1S(=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)
InChIKeyRZZJDOPYLCTQQT-UHFFFAOYSA-N
MW308.39 g/mol
LogP0.89
Rot. Bonds4

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

[[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea (PubChem CID 85296135) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is [[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea
PubChem CID85296135
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name[[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccn1S(=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)
InChIKeyRZZJDOPYLCTQQT-UHFFFAOYSA-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'}

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Related Compounds

1-Phenylsulfonylpyrrole
CID 140146
(E)-3-[1-(benzenesulfonyl)pyrrol-2-yl]-2-methylsulfonylprop-2-enenitrile
CID 5703330
N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 668955
4-(1H-Pyrrol-1-yl)benzenesulfonamide
CID 226310
1-(4-Piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea
CID 2803714
1-(Phenylsulfonyl)-2-pyrrolecarbonitrile
CID 4296455
1-(phenylsulfonyl)-1H-pyrrole-2-carbaldehyde thiosemicarbazone
CID 10870565
1H-Pyrrole, 1-((2-aminophenyl)sulfonyl)-
CID 464835
N'-(benzenesulfonamido)pyridine-2-carboximidamide
CID 9580411
1H-Pyrrole-2-carboxaldehyde, 1-methyl-, 4-(p-sulfamoylphenyl)semicarbazone
CID 9589554
Hydrazinecarbothioamide, N-(4-(aminosulfonyl)phenyl)-2-(1H-pyrrol-2-ylmethylene)-
CID 135770478
4-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]benzenesulfonamide
CID 7340528

Frequently Asked Questions

What is the IUPAC name of [[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea?
The IUPAC name of [[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea (CID 85296135) is [[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea?
The canonical SMILES for [[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea is NC(=S)NN=Cc1cccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of [[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea?
The InChIKey is RZZJDOPYLCTQQT-UHFFFAOYSA-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).
What are the key properties of [[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea?
[[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 [[1-(benzenesulfonyl)pyrrol-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 85296135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).