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

C14H16N4O2S2 — CID 2957361

IUPAC1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea
SMILESCC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1ccncc1
InChIInChI=1S/C14H16N4O2S2/c1-10(11-6-8-16-9-7-11)17-14(21)18-12-2-4-13(5-3-12)22(15,19)20/h2-10H,1H3,(H2,15,19,20)(H2,17,18,21)
InChIKeyWQLIGOJSKXJCQX-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.78
Rot. Bonds4

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

1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 2957361) has the molecular formula C14H16N4O2S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea
PubChem CID2957361
Molecular FormulaC14H16N4O2S2
Molecular Weight336.44 g/mol
Exact Mass336.07
IUPAC Name1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea
SMILESCC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1ccncc1
InChIInChI=1S/C14H16N4O2S2/c1-10(11-6-8-16-9-7-11)17-14(21)18-12-2-4-13(5-3-12)22(15,19)20/h2-10H,1H3,(H2,15,19,20)(H2,17,18,21)
InChIKeyWQLIGOJSKXJCQX-UHFFFAOYSA-N
XLogP1.78
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.78
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-[(1S)-1-pyridin-4-ylethyl]-3-(4-sulfamoylphenyl)thiourea
CID 971707
1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 8684466
1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 2954250
1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea
CID 42913270
1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
CID 19652353
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea
CID 78690468
1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 8684457
1-(4-propan-2-ylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55696372
1-pyridin-4-yl-3-(4-sulfamoylphenyl)urea
CID 108892683
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-phenyl-3-[4-[(1R)-1-[(4-sulfamoylphenyl)carbamoylamino]ethyl]phenyl]urea
CID 52504623

Frequently Asked Questions

What is the IUPAC name of 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea (CID 2957361) is 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea is CC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1ccncc1.
What is the InChIKey of 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is WQLIGOJSKXJCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S2/c1-10(11-6-8-16-9-7-11)17-14(21)18-12-2-4-13(5-3-12)22(15,19)20/h2-10H,1H3,(H2,15,19,20)(H2,17,18,21).
What are the key properties of 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea?
1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 336.44 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 2957361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).