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

C17H16N2OS2 — CID 142739290

IUPACS-[[7-(4-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
SMILESCc1ccc(-c2c(SC(=O)N(C)C)ccc3cnsc23)cc1
InChIInChI=1S/C17H16N2OS2/c1-11-4-6-12(7-5-11)15-14(21-17(20)19(2)3)9-8-13-10-18-22-16(13)15/h4-10H,1-3H3
InChIKeyJYNPSAXAQTUWNJ-UHFFFAOYSA-N
MW328.46 g/mol
LogP5.05
Rot. Bonds2

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

S-[[7-(4-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate (PubChem CID 142739290) has the molecular formula C17H16N2OS2 and a molecular weight of 328.46 g/mol. Its IUPAC name is S-[[7-(4-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[[7-(4-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
PubChem CID142739290
Molecular FormulaC17H16N2OS2
Molecular Weight328.46 g/mol
Exact Mass328.07
IUPAC NameS-[[7-(4-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
SMILESCc1ccc(-c2c(SC(=O)N(C)C)ccc3cnsc23)cc1
InChIInChI=1S/C17H16N2OS2/c1-11-4-6-12(7-5-11)15-14(21-17(20)19(2)3)9-8-13-10-18-22-16(13)15/h4-10H,1-3H3
InChIKeyJYNPSAXAQTUWNJ-UHFFFAOYSA-N
XLogP5.05
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(2,4-dimethylphenyl) N,N-dimethylcarbamothioate
CID 23250907
S-[[5-[(4-methylphenyl)methoxy]-1,2,4-thiadiazol-3-yl]] N,N-dimethylcarbamothioate
CID 59269143
N-methyl-N-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]acetamide
CID 21054653
3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 15312557
S-[2-[3-(4-methylphenyl)prop-2-ynylamino]phenyl] N,N-dimethylcarbamothioate
CID 11759151
3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea
CID 69446296
S-(7-oxocyclohepta-1,3,5-trien-1-yl) N,N-dimethylcarbamothioate
CID 122232724
N,N-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4001168
1-amino-N-methyl-N-(4-methylphenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119706037
1,1-dimethyl-3-(4-methylphenyl)-3-phenylurea
CID 15856392
S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate
CID 20800496
carbonic acid;1,4-xylene
CID 89415214

Frequently Asked Questions

What is the IUPAC name of S-[[7-(4-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The IUPAC name of S-[[7-(4-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate (CID 142739290) is S-[[7-(4-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[[7-(4-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[[7-(4-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate is Cc1ccc(-c2c(SC(=O)N(C)C)ccc3cnsc23)cc1.
What is the InChIKey of S-[[7-(4-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
The InChIKey is JYNPSAXAQTUWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS2/c1-11-4-6-12(7-5-11)15-14(21-17(20)19(2)3)9-8-13-10-18-22-16(13)15/h4-10H,1-3H3.
What are the key properties of S-[[7-(4-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate?
S-[[7-(4-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate has a molecular weight of 328.46 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[7-(4-methylphenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 142739290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).