1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea

C21H19ClN2S2 — CID 19677466

IUPAC1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)Nc2ccccc2Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H19ClN2S2/c1-14-11-15(2)13-17(12-14)23-21(25)24-19-5-3-4-6-20(19)26-18-9-7-16(22)8-10-18/h3-13H,1-2H3,(H2,23,24,25)
InChIKeyRERJYJWTOZWOEK-UHFFFAOYSA-N
MW398.98 g/mol
LogP6.92
Rot. Bonds4

About 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea

1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea (PubChem CID 19677466) has the molecular formula C21H19ClN2S2 and a molecular weight of 398.98 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea
PubChem CID19677466
Molecular FormulaC21H19ClN2S2
Molecular Weight398.98 g/mol
Exact Mass398.07
IUPAC Name1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)Nc2ccccc2Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H19ClN2S2/c1-14-11-15(2)13-17(12-14)23-21(25)24-19-5-3-4-6-20(19)26-18-9-7-16(22)8-10-18/h3-13H,1-2H3,(H2,23,24,25)
InChIKeyRERJYJWTOZWOEK-UHFFFAOYSA-N
XLogP6.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.98
LogP ≤ 56.92
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-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea
CID 19677469
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea
CID 19677462
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea
CID 23850478
1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea
CID 19677668
methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677497
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19677496
1-(3-chloro-2-fluorophenyl)-3-(3,5-dimethylphenyl)thiourea
CID 53365078
N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19463234
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 8616002
N'-(3,5-dichlorophenyl)-N-(2-phenylsulfanylphenyl)oxamide
CID 108515224
1-(2-methylsulfanylphenyl)-3-phenylthiourea
CID 17281496
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19584490

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea (CID 19677466) is 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea is Cc1cc(C)cc(NC(=S)Nc2ccccc2Sc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea?
The InChIKey is RERJYJWTOZWOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2S2/c1-14-11-15(2)13-17(12-14)23-21(25)24-19-5-3-4-6-20(19)26-18-9-7-16(22)8-10-18/h3-13H,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea?
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea has a molecular weight of 398.98 g/mol, XLogP of 6.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 19677466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).