[(E)-[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylideneamino]thiourea

C12H13N5O2S2 — CID 19617814

IUPAC[(E)-[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cccn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H13N5O2S2/c13-12(20)16-15-8-10-2-1-7-17(10)9-3-5-11(6-4-9)21(14,18)19/h1-8H,(H3,13,16,20)(H2,14,18,19)/b15-8+
InChIKeyQRIKLQFVXMOVIR-OVCLIPMQSA-N
MW323.40 g/mol
LogP0.29
Rot. Bonds4

About [(E)-[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylideneamino]thiourea

[(E)-[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylideneamino]thiourea (PubChem CID 19617814) has the molecular formula C12H13N5O2S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is [(E)-[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylideneamino]thiourea
PubChem CID19617814
Molecular FormulaC12H13N5O2S2
Molecular Weight323.40 g/mol
Exact Mass323.05
IUPAC Name[(E)-[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cccn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H13N5O2S2/c13-12(20)16-15-8-10-2-1-7-17(10)9-3-5-11(6-4-9)21(14,18)19/h1-8H,(H3,13,16,20)(H2,14,18,19)/b15-8+
InChIKeyQRIKLQFVXMOVIR-OVCLIPMQSA-N
XLogP0.29
TPSA115.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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 [(E)-[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylideneamino]thiourea (CID 19617814) is [(E)-[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylideneamino]thiourea is NC(=S)N/N=C/c1cccn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [(E)-[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylideneamino]thiourea?
The InChIKey is QRIKLQFVXMOVIR-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H13N5O2S2/c13-12(20)16-15-8-10-2-1-7-17(10)9-3-5-11(6-4-9)21(14,18)19/h1-8H,(H3,13,16,20)(H2,14,18,19)/b15-8+.
What are the key properties of [(E)-[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylideneamino]thiourea?
[(E)-[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylideneamino]thiourea has a molecular weight of 323.40 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 19617814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).