1-(1,3-benzothiazol-2-yl)-1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea

C20H12Cl3N3S2 — CID 2796831

IUPAC1-(1,3-benzothiazol-2-yl)-1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1Cl)N(c1cccc(Cl)c1)c1nc2ccccc2s1
InChIInChI=1S/C20H12Cl3N3S2/c21-12-4-3-5-14(10-12)26(20-25-17-6-1-2-7-18(17)28-20)19(27)24-16-9-8-13(22)11-15(16)23/h1-11H,(H,24,27)
InChIKeyFIXNJKQUJNGCMS-UHFFFAOYSA-N
MW464.83 g/mol
LogP7.79
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea

1-(1,3-benzothiazol-2-yl)-1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea (PubChem CID 2796831) has the molecular formula C20H12Cl3N3S2 and a molecular weight of 464.83 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea
PubChem CID2796831
Molecular FormulaC20H12Cl3N3S2
Molecular Weight464.83 g/mol
Exact Mass462.95
IUPAC Name1-(1,3-benzothiazol-2-yl)-1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1Cl)N(c1cccc(Cl)c1)c1nc2ccccc2s1
InChIInChI=1S/C20H12Cl3N3S2/c21-12-4-3-5-14(10-12)26(20-25-17-6-1-2-7-18(17)28-20)19(27)24-16-9-8-13(22)11-15(16)23/h1-11H,(H,24,27)
InChIKeyFIXNJKQUJNGCMS-UHFFFAOYSA-N
XLogP7.79
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.83
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-3,3-diphenylpropanamide
CID 2477898
N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-3-methylthiophene-2-carboxamide
CID 8891857
N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-2-(2-methoxyphenoxy)acetamide
CID 2526399
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)urea
CID 2738352
2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide
CID 63519398
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-dichloroaniline
CID 43082359
N-[4-(aminomethoxy)phenyl]-N-(1,3-benzothiazol-2-yl)-2,4-dichlorobenzamide
CID 142980039
N-(2-chlorophenyl)-1,3-benzothiazole-2-carbothioamide
CID 886218
N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
CID 4851898
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 23099305
N-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 2523368

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea (CID 2796831) is 1-(1,3-benzothiazol-2-yl)-1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea is S=C(Nc1ccc(Cl)cc1Cl)N(c1cccc(Cl)c1)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea?
The InChIKey is FIXNJKQUJNGCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl3N3S2/c21-12-4-3-5-14(10-12)26(20-25-17-6-1-2-7-18(17)28-20)19(27)24-16-9-8-13(22)11-15(16)23/h1-11H,(H,24,27).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea?
1-(1,3-benzothiazol-2-yl)-1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea has a molecular weight of 464.83 g/mol, XLogP of 7.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-1-(3-chlorophenyl)-3-(2,4-dichlorophenyl)thiourea is sourced from PubChem (CID 2796831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).