1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea

C14H12Cl2N2S2 — CID 2439903

IUPAC1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C14H12Cl2N2S2/c1-20-11-4-2-3-9(7-11)17-14(19)18-10-5-6-12(15)13(16)8-10/h2-8H,1H3,(H2,17,18,19)
InChIKeyXPEZRDOPKOPNOU-UHFFFAOYSA-N
MW343.30 g/mol
LogP5.52
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea

1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 2439903) has the molecular formula C14H12Cl2N2S2 and a molecular weight of 343.30 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
PubChem CID2439903
Molecular FormulaC14H12Cl2N2S2
Molecular Weight343.30 g/mol
Exact Mass341.98
IUPAC Name1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C14H12Cl2N2S2/c1-20-11-4-2-3-9(7-11)17-14(19)18-10-5-6-12(15)13(16)8-10/h2-8H,1H3,(H2,17,18,19)
InChIKeyXPEZRDOPKOPNOU-UHFFFAOYSA-N
XLogP5.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.30
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488867
1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea
CID 53489024
1-(4-fluoro-3-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488597
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-N-(3-methylsulfanylphenyl)acetamide
CID 9198233
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489076
1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489029
3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid
CID 17381526
1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53364887
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573
1-(3,4-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687858
dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489039

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea (CID 2439903) is 1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea is CSc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is XPEZRDOPKOPNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S2/c1-20-11-4-2-3-9(7-11)17-14(19)18-10-5-6-12(15)13(16)8-10/h2-8H,1H3,(H2,17,18,19).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea?
1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 343.30 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 2439903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).