1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea

C13H14N4O2S2 — CID 3261165

IUPAC1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)NCc2ccncc2)cc1
InChIInChI=1S/C13H14N4O2S2/c14-21(18,19)12-3-1-11(2-4-12)17-13(20)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2,14,18,19)(H2,16,17,20)
InChIKeyUVGDCTFTYDEPGW-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.22
Rot. Bonds4

About 1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea

1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 3261165) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
PubChem CID3261165
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)NCc2ccncc2)cc1
InChIInChI=1S/C13H14N4O2S2/c14-21(18,19)12-3-1-11(2-4-12)17-13(20)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2,14,18,19)(H2,16,17,20)
InChIKeyUVGDCTFTYDEPGW-UHFFFAOYSA-N
XLogP1.22
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea
CID 19649416
1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587592
1-[(1S)-1-pyridin-4-ylethyl]-3-(4-sulfamoylphenyl)thiourea
CID 971707
1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea
CID 2957361
3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
CID 10406538
1-[4-[(3-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587898
1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea
CID 5470531
1-pyridin-4-yl-3-(4-sulfamoylphenyl)urea
CID 108892683
1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587617
4-[(pyridin-4-ylamino)methyl]benzenesulfonamide
CID 29036567
1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596259
4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
CID 10495711

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea (CID 3261165) is 1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)NCc2ccncc2)cc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is UVGDCTFTYDEPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c14-21(18,19)12-3-1-11(2-4-12)17-13(20)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2,14,18,19)(H2,16,17,20).
What are the key properties of 1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea?
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 322.42 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 3261165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).