O-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate

C18H15N3OS2 — CID 142739242

IUPACO-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
SMILESCc1cc(C#N)ccc1-c1c(OC(=S)N(C)C)ccc2cnsc12
InChIInChI=1S/C18H15N3OS2/c1-11-8-12(9-19)4-6-14(11)16-15(22-18(23)21(2)3)7-5-13-10-20-24-17(13)16/h4-8,10H,1-3H3
InChIKeyDKGHRRXWSUKNTE-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.37
Rot. Bonds2

About O-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate

O-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate (PubChem CID 142739242) has the molecular formula C18H15N3OS2 and a molecular weight of 353.47 g/mol. Its IUPAC name is O-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
PubChem CID142739242
Molecular FormulaC18H15N3OS2
Molecular Weight353.47 g/mol
Exact Mass353.07
IUPAC NameO-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
SMILESCc1cc(C#N)ccc1-c1c(OC(=S)N(C)C)ccc2cnsc12
InChIInChI=1S/C18H15N3OS2/c1-11-8-12(9-19)4-6-14(11)16-15(22-18(23)21(2)3)7-5-13-10-20-24-17(13)16/h4-8,10H,1-3H3
InChIKeyDKGHRRXWSUKNTE-UHFFFAOYSA-N
XLogP4.37
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carbonitrile
CID 131985771
1,2-benzothiazole-6-carbonitrile
CID 69163321
3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile
CID 175011719
O-(3-cyanophenyl) N,N-dimethylcarbamothioate
CID 14795402
7-methyl-1,2-benzothiazole-6-carbonitrile
CID 130064190
methyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]sulfanyl]-3-methylbutanoate
CID 121461371
4-(5-amino-3-pyridinyl)-3-methylbenzonitrile
CID 68614352
4-[1-(2,6-dimethylphenyl)imidazol-2-yl]-3-methylbenzonitrile
CID 170293555
4-(4-hydroxyphenyl)-3-methylbenzonitrile
CID 22274632
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
7-chloro-8-(4-cyano-2-methylphenyl)naphthalene-2-carboxylic acid
CID 58553699
2-[[(5R)-3-(4-cyano-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-5-yl]oxy]-N,N-dimethylacetamide
CID 131982527

Frequently Asked Questions

What is the IUPAC name of O-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The IUPAC name of O-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate (CID 142739242) is O-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate is Cc1cc(C#N)ccc1-c1c(OC(=S)N(C)C)ccc2cnsc12.
What is the InChIKey of O-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The InChIKey is DKGHRRXWSUKNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2/c1-11-8-12(9-19)4-6-14(11)16-15(22-18(23)21(2)3)7-5-13-10-20-24-17(13)16/h4-8,10H,1-3H3.
What are the key properties of O-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
O-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate has a molecular weight of 353.47 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[7-(4-cyano-2-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 142739242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).