1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea

C15H17N3O2S2 — CID 4683854

IUPAC1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
SMILESCc1ccc(S(=O)(=O)NNC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C15H17N3O2S2/c1-11-6-8-14(9-7-11)22(19,20)18-17-15(21)16-13-5-3-4-12(2)10-13/h3-10,18H,1-2H3,(H2,16,17,21)
InChIKeyZHVREEDMINTWPC-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.48
Rot. Bonds4

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

1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea (PubChem CID 4683854) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
PubChem CID4683854
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
SMILESCc1ccc(S(=O)(=O)NNC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C15H17N3O2S2/c1-11-6-8-14(9-7-11)22(19,20)18-17-15(21)16-13-5-3-4-12(2)10-13/h3-10,18H,1-2H3,(H2,16,17,21)
InChIKeyZHVREEDMINTWPC-UHFFFAOYSA-N
XLogP2.48
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.48
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-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
1-(2,3-dimethylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
CID 978146
1-(3,5-dimethylphenyl)-3-[(4-propan-2-ylphenyl)sulfonylamino]thiourea
CID 17373660
1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea
CID 12842866
1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea
CID 134097502
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea
CID 19679968
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
4-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]sulfonylbenzamide
CID 22441702
3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide
CID 22921504
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
methyl N-[(4-methylphenyl)sulfonylamino]carbamodithioate
CID 11065699

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea (CID 4683854) is 1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea is Cc1ccc(S(=O)(=O)NNC(=S)Nc2cccc(C)c2)cc1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea?
The InChIKey is ZHVREEDMINTWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-11-6-8-14(9-7-11)22(19,20)18-17-15(21)16-13-5-3-4-12(2)10-13/h3-10,18H,1-2H3,(H2,16,17,21).
What are the key properties of 1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea?
1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea has a molecular weight of 335.45 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea is sourced from PubChem (CID 4683854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).