1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea

C15H11ClFN3O2S3 — CID 21008700

IUPAC1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea
SMILESCS(=O)(=O)c1ccc2nc(NC(=S)Nc3ccc(F)c(Cl)c3)sc2c1
InChIInChI=1S/C15H11ClFN3O2S3/c1-25(21,22)9-3-5-12-13(7-9)24-15(19-12)20-14(23)18-8-2-4-11(17)10(16)6-8/h2-7H,1H3,(H2,18,19,20,23)
InChIKeyHOVKRVTXPXHREA-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.30
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea

1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea (PubChem CID 21008700) has the molecular formula C15H11ClFN3O2S3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea
PubChem CID21008700
Molecular FormulaC15H11ClFN3O2S3
Molecular Weight415.92 g/mol
Exact Mass414.97
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea
SMILESCS(=O)(=O)c1ccc2nc(NC(=S)Nc3ccc(F)c(Cl)c3)sc2c1
InChIInChI=1S/C15H11ClFN3O2S3/c1-25(21,22)9-3-5-12-13(7-9)24-15(19-12)20-14(23)18-8-2-4-11(17)10(16)6-8/h2-7H,1H3,(H2,18,19,20,23)
InChIKeyHOVKRVTXPXHREA-UHFFFAOYSA-N
XLogP4.30
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-difluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 167986896
2,3,4,5-tetrafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 8013057
2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 7254630
(2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 40891449
2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 25261062
N-[6-(3-chloro-4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 132578588
(4-fluorophenyl) N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate
CID 57422910
4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 167809196
1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea
CID 21008669
4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiadiazole-4-carboxamide
CID 17012662
5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 2971235

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea (CID 21008700) is 1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea is CS(=O)(=O)c1ccc2nc(NC(=S)Nc3ccc(F)c(Cl)c3)sc2c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is HOVKRVTXPXHREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O2S3/c1-25(21,22)9-3-5-12-13(7-9)24-15(19-12)20-14(23)18-8-2-4-11(17)10(16)6-8/h2-7H,1H3,(H2,18,19,20,23).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 415.92 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 21008700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).