1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea

C14H13ClN2O2S2 — CID 139645074

IUPAC1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea
SMILESCc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2Cl)cc1
InChIInChI=1S/C14H13ClN2O2S2/c1-10-6-8-11(9-7-10)21(18,19)17-14(20)16-13-5-3-2-4-12(13)15/h2-9H,1H3,(H2,16,17,20)
InChIKeyYRPMQZQAYKUBFU-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.32
Rot. Bonds3

About 1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea

1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea (PubChem CID 139645074) has the molecular formula C14H13ClN2O2S2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea
PubChem CID139645074
Molecular FormulaC14H13ClN2O2S2
Molecular Weight340.86 g/mol
Exact Mass340.01
IUPAC Name1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea
SMILESCc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2Cl)cc1
InChIInChI=1S/C14H13ClN2O2S2/c1-10-6-8-11(9-7-10)21(18,19)17-14(20)16-13-5-3-2-4-12(13)15/h2-9H,1H3,(H2,16,17,20)
InChIKeyYRPMQZQAYKUBFU-UHFFFAOYSA-N
XLogP3.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-3-[3-(4-methylphenyl)sulfonylpropyl]thiourea
CID 148551338
1-[2-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 138617489
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-methylbenzenesulfonamide
CID 1318754
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446
1-amino-3-(4-methylphenyl)sulfonylthiourea
CID 91622634
3-(2-chlorophenyl)-1-[(4-methylphenyl)sulfonylamino]-1-propylurea
CID 139644904
1-(2-chlorophenyl)-3-(2-hydroxy-5-methylphenyl)thiourea
CID 17285028
1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 3033943
1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea
CID 118713281
N-(2-chlorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 22782055
2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 141273722
sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride
CID 173361364

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea (CID 139645074) is 1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea is Cc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea?
The InChIKey is YRPMQZQAYKUBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S2/c1-10-6-8-11(9-7-10)21(18,19)17-14(20)16-13-5-3-2-4-12(13)15/h2-9H,1H3,(H2,16,17,20).
What are the key properties of 1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea?
1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea has a molecular weight of 340.86 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea is sourced from PubChem (CID 139645074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).