N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide

C13H13Cl2N3OS2 — CID 3588320

IUPACN-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1
InChIInChI=1S/C13H13Cl2N3OS2/c1-13(2,3)10(19)17-11(20)18-12-16-9-7(21-12)5-4-6(14)8(9)15/h4-5H,1-3H3,(H2,16,17,18,19,20)
InChIKeyMROPEGFGJOTACI-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.46
Rot. Bonds1

About N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide

N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 3588320) has the molecular formula C13H13Cl2N3OS2 and a molecular weight of 362.31 g/mol. Its IUPAC name is N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide
PubChem CID3588320
Molecular FormulaC13H13Cl2N3OS2
Molecular Weight362.31 g/mol
Exact Mass360.99
IUPAC NameN-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1
InChIInChI=1S/C13H13Cl2N3OS2/c1-13(2,3)10(19)17-11(20)18-12-16-9-7(21-12)5-4-6(14)8(9)15/h4-5H,1-3H3,(H2,16,17,18,19,20)
InChIKeyMROPEGFGJOTACI-UHFFFAOYSA-N
XLogP4.46
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4306717
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
CID 17104536
2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 5161471
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methyl-2-phenoxypropanamide
CID 30307879
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 4038292
3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
CID 3903778
2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17335910
4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 40603954
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4675446
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide
CID 3417887
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 2233353
methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 2150731

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide (CID 3588320) is N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(=S)Nc1nc2c(Cl)c(Cl)ccc2s1.
What is the InChIKey of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is MROPEGFGJOTACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3OS2/c1-13(2,3)10(19)17-11(20)18-12-16-9-7(21-12)5-4-6(14)8(9)15/h4-5H,1-3H3,(H2,16,17,18,19,20).
What are the key properties of N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide?
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 362.31 g/mol, XLogP of 4.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 3588320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).