1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea

C16H19N3O2S2 — CID 8684457

IUPAC1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCc1ccccc1NC(=S)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H19N3O2S2/c1-11-5-3-4-6-15(11)19-16(22)18-12(2)13-7-9-14(10-8-13)23(17,20)21/h3-10,12H,1-2H3,(H2,17,20,21)(H2,18,19,22)/t12-/m0/s1
InChIKeyXZTKGSWIELIXCP-LBPRGKRZSA-N
MW349.48 g/mol
LogP2.69
Rot. Bonds4

About 1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea

1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 8684457) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID8684457
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCc1ccccc1NC(=S)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H19N3O2S2/c1-11-5-3-4-6-15(11)19-16(22)18-12(2)13-7-9-14(10-8-13)23(17,20)21/h3-10,12H,1-2H3,(H2,17,20,21)(H2,18,19,22)/t12-/m0/s1
InChIKeyXZTKGSWIELIXCP-LBPRGKRZSA-N
XLogP2.69
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.69
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-(2-methylphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675461
1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea
CID 42913270
1-(4-ethylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 8684466
1-(1-pyridin-4-ylethyl)-3-(4-sulfamoylphenyl)thiourea
CID 2957361
1-[(1S)-1-pyridin-4-ylethyl]-3-(4-sulfamoylphenyl)thiourea
CID 971707
1-(1-phenylethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 19649491
1-[1-(4-ethoxyphenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 2954250
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea
CID 19678782
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 7775056
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8629060
2-bromo-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 107903643
1-benzhydryl-3-(2-methylphenyl)thiourea
CID 8615084

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea (CID 8684457) is 1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea is Cc1ccccc1NC(=S)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is XZTKGSWIELIXCP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-11-5-3-4-6-15(11)19-16(22)18-12(2)13-7-9-14(10-8-13)23(17,20)21/h3-10,12H,1-2H3,(H2,17,20,21)(H2,18,19,22)/t12-/m0/s1.
What are the key properties of 1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea?
1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 349.48 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 8684457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).