1-phenyl-3-[(4-sulfamoylphenyl)methyl]thiourea

C14H15N3O2S2 — CID 2882281

IUPAC1-phenyl-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESNS(=O)(=O)c1ccc(CNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H15N3O2S2/c15-21(18,19)13-8-6-11(7-9-13)10-16-14(20)17-12-4-2-1-3-5-12/h1-9H,10H2,(H2,15,18,19)(H2,16,17,20)
InChIKeyAKLUFDPGZLGUIP-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.82
Rot. Bonds4

About 1-phenyl-3-[(4-sulfamoylphenyl)methyl]thiourea

1-phenyl-3-[(4-sulfamoylphenyl)methyl]thiourea (PubChem CID 2882281) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-phenyl-3-[(4-sulfamoylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(4-sulfamoylphenyl)methyl]thiourea
PubChem CID2882281
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name1-phenyl-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESNS(=O)(=O)c1ccc(CNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H15N3O2S2/c15-21(18,19)13-8-6-11(7-9-13)10-16-14(20)17-12-4-2-1-3-5-12/h1-9H,10H2,(H2,15,18,19)(H2,16,17,20)
InChIKeyAKLUFDPGZLGUIP-UHFFFAOYSA-N
XLogP1.82
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(4-sulfamoylphenyl)methyl]thiourea?
The IUPAC name of 1-phenyl-3-[(4-sulfamoylphenyl)methyl]thiourea (CID 2882281) is 1-phenyl-3-[(4-sulfamoylphenyl)methyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[(4-sulfamoylphenyl)methyl]thiourea?
The canonical SMILES for 1-phenyl-3-[(4-sulfamoylphenyl)methyl]thiourea is NS(=O)(=O)c1ccc(CNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-phenyl-3-[(4-sulfamoylphenyl)methyl]thiourea?
The InChIKey is AKLUFDPGZLGUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c15-21(18,19)13-8-6-11(7-9-13)10-16-14(20)17-12-4-2-1-3-5-12/h1-9H,10H2,(H2,15,18,19)(H2,16,17,20).
What are the key properties of 1-phenyl-3-[(4-sulfamoylphenyl)methyl]thiourea?
1-phenyl-3-[(4-sulfamoylphenyl)methyl]thiourea has a molecular weight of 321.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(4-sulfamoylphenyl)methyl]thiourea is sourced from PubChem (CID 2882281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).