methyl N-cyano-N'-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)carbamimidothioate

C13H14N4O2S3 — CID 169363447

IUPACmethyl N-cyano-N'-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2nc(S(=O)(=O)C(C)C)sc2c1)NC#N
InChIInChI=1S/C13H14N4O2S3/c1-8(2)22(18,19)13-17-10-5-4-9(6-11(10)21-13)16-12(20-3)15-7-14/h4-6,8H,1-3H3,(H,15,16)
InChIKeyMQRXJVBREDBRKL-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.90
Rot. Bonds3

About methyl N-cyano-N'-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)carbamimidothioate

methyl N-cyano-N'-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)carbamimidothioate (PubChem CID 169363447) has the molecular formula C13H14N4O2S3 and a molecular weight of 354.48 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)carbamimidothioate
PubChem CID169363447
Molecular FormulaC13H14N4O2S3
Molecular Weight354.48 g/mol
Exact Mass354.03
IUPAC Namemethyl N-cyano-N'-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2nc(S(=O)(=O)C(C)C)sc2c1)NC#N
InChIInChI=1S/C13H14N4O2S3/c1-8(2)22(18,19)13-17-10-5-4-9(6-11(10)21-13)16-12(20-3)15-7-14/h4-6,8H,1-3H3,(H,15,16)
InChIKeyMQRXJVBREDBRKL-UHFFFAOYSA-N
XLogP2.90
TPSA95.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-azido-2-propan-2-ylsulfonyl-1,3-benzothiazole
CID 169326067
methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
CID 169361436
methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate
CID 169363016
methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate
CID 169362951
methyl N-cyano-N'-(1H-indazol-6-yl)carbamimidothioate
CID 169360243
methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate
CID 169361155
3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol
CID 168595171
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
1-(3-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83287784
methyl N'-[4-(benzenesulfonyl)-3-chlorophenyl]-N-cyanocarbamimidothioate
CID 90303092
1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83288085
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)carbamimidothioate (CID 169363447) is methyl N-cyano-N'-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)carbamimidothioate is CS/C(=N\c1ccc2nc(S(=O)(=O)C(C)C)sc2c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)carbamimidothioate?
The InChIKey is MQRXJVBREDBRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S3/c1-8(2)22(18,19)13-17-10-5-4-9(6-11(10)21-13)16-12(20-3)15-7-14/h4-6,8H,1-3H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)carbamimidothioate?
methyl N-cyano-N'-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)carbamimidothioate has a molecular weight of 354.48 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)carbamimidothioate is sourced from PubChem (CID 169363447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).