1-[(E)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea

C14H15N5O2S2 — CID 5368726

IUPAC1-[(E)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1ccccn1
InChIInChI=1S/C14H15N5O2S2/c1-10(13-4-2-3-9-16-13)18-19-14(22)17-11-5-7-12(8-6-11)23(15,20)21/h2-9H,1H3,(H2,15,20,21)(H2,17,19,22)/b18-10+
InChIKeyBCFCPOLFSAERRD-VCHYOVAHSA-N
MW349.44 g/mol
LogP1.44
Rot. Bonds4

About 1-[(E)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea

1-[(E)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 5368726) has the molecular formula C14H15N5O2S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[(E)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea
PubChem CID5368726
Molecular FormulaC14H15N5O2S2
Molecular Weight349.44 g/mol
Exact Mass349.07
IUPAC Name1-[(E)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1ccccn1
InChIInChI=1S/C14H15N5O2S2/c1-10(13-4-2-3-9-16-13)18-19-14(22)17-11-5-7-12(8-6-11)23(15,20)21/h2-9H,1H3,(H2,15,20,21)(H2,17,19,22)/b18-10+
InChIKeyBCFCPOLFSAERRD-VCHYOVAHSA-N
XLogP1.44
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.44
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)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[(E)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea (CID 5368726) is 1-[(E)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[(E)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea is C/C(=N\NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1ccccn1.
What is the InChIKey of 1-[(E)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is BCFCPOLFSAERRD-VCHYOVAHSA-N. The full InChI is InChI=1S/C14H15N5O2S2/c1-10(13-4-2-3-9-16-13)18-19-14(22)17-11-5-7-12(8-6-11)23(15,20)21/h2-9H,1H3,(H2,15,20,21)(H2,17,19,22)/b18-10+.
What are the key properties of 1-[(E)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea?
1-[(E)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 349.44 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 5368726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).