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

C16H19N3O2S2 — CID 19649491

IUPAC1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESCC(NC(=S)NCc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C16H19N3O2S2/c1-12(14-5-3-2-4-6-14)19-16(22)18-11-13-7-9-15(10-8-13)23(17,20)21/h2-10,12H,11H2,1H3,(H2,17,20,21)(H2,18,19,22)
InChIKeyHRBCFZWREVUVHV-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.06
Rot. Bonds5

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

1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea (PubChem CID 19649491) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
PubChem CID19649491
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESCC(NC(=S)NCc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C16H19N3O2S2/c1-12(14-5-3-2-4-6-14)19-16(22)18-11-13-7-9-15(10-8-13)23(17,20)21/h2-10,12H,11H2,1H3,(H2,17,20,21)(H2,18,19,22)
InChIKeyHRBCFZWREVUVHV-UHFFFAOYSA-N
XLogP2.06
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675515
N'-[1-(4-ethylphenyl)ethyl]-N-[(4-sulfamoylphenyl)methyl]oxamide
CID 108510962
1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 8684466
2-methyl-1-(1-phenylethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 110948985
3,3-diphenyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 4793818
1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 8684457
1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea
CID 19686584
2-phenyl-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 4878395
(2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 939163
2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 3655603
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 110948318

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The IUPAC name of 1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea (CID 19649491) is 1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The canonical SMILES for 1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea is CC(NC(=S)NCc1ccc(S(N)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The InChIKey is HRBCFZWREVUVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-12(14-5-3-2-4-6-14)19-16(22)18-11-13-7-9-15(10-8-13)23(17,20)21/h2-10,12H,11H2,1H3,(H2,17,20,21)(H2,18,19,22).
What are the key properties of 1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea has a molecular weight of 349.48 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea is sourced from PubChem (CID 19649491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).