1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea

C16H19N3O2S2 — CID 978146

IUPAC1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
SMILESCc1ccc(S(=O)(=O)NNC(=S)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C16H19N3O2S2/c1-11-7-9-14(10-8-11)23(20,21)19-18-16(22)17-15-6-4-5-12(2)13(15)3/h4-10,19H,1-3H3,(H2,17,18,22)
InChIKeyPCKPNNCZCZLAGY-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.79
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea

1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea (PubChem CID 978146) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
PubChem CID978146
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
SMILESCc1ccc(S(=O)(=O)NNC(=S)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C16H19N3O2S2/c1-11-7-9-14(10-8-11)23(20,21)19-18-16(22)17-15-6-4-5-12(2)13(15)3/h4-10,19H,1-3H3,(H2,17,18,22)
InChIKeyPCKPNNCZCZLAGY-UHFFFAOYSA-N
XLogP2.79
TPSA70.23 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 ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
CID 4683854
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea
CID 19678548
4-methyl-N'-(2-methylphenyl)benzenesulfonohydrazide
CID 102581241
1-(2,3-dichlorophenyl)-3-[(4-fluorophenyl)sulfonylamino]thiourea
CID 2206508
1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
CID 7941891
methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate
CID 11065699
1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea
CID 139645074
1-(3,5-dimethylphenyl)-3-[(4-propan-2-ylphenyl)sulfonylamino]thiourea
CID 17373660
N-(2,3-dimethylphenyl)-4-[(3-methylphenyl)sulfamoyl]benzamide
CID 109061685
N-(2,3-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 925267
tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate
CID 8017305
1-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea (CID 978146) is 1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea is Cc1ccc(S(=O)(=O)NNC(=S)Nc2cccc(C)c2C)cc1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea?
The InChIKey is PCKPNNCZCZLAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-11-7-9-14(10-8-11)23(20,21)19-18-16(22)17-15-6-4-5-12(2)13(15)3/h4-10,19H,1-3H3,(H2,17,18,22).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea?
1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea has a molecular weight of 349.48 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea is sourced from PubChem (CID 978146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).