methyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate

C10H10N2S3 — CID 804828

IUPACmethyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate
SMILESCSC(=S)N(C)c1nc2ccccc2s1
InChIInChI=1S/C10H10N2S3/c1-12(10(13)14-2)9-11-7-5-3-4-6-8(7)15-9/h3-6H,1-2H3
InChIKeySHZWUVHDEYKFGY-UHFFFAOYSA-N
MW254.41 g/mol
LogP3.38
Rot. Bonds1

About methyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate

methyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate (PubChem CID 804828) has the molecular formula C10H10N2S3 and a molecular weight of 254.41 g/mol. Its IUPAC name is methyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate.

Molecular Properties

Compound Namemethyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate
PubChem CID804828
Molecular FormulaC10H10N2S3
Molecular Weight254.41 g/mol
Exact Mass254.00
IUPAC Namemethyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate
SMILESCSC(=S)N(C)c1nc2ccccc2s1
InChIInChI=1S/C10H10N2S3/c1-12(10(13)14-2)9-11-7-5-3-4-6-8(7)15-9/h3-6H,1-2H3
InChIKeySHZWUVHDEYKFGY-UHFFFAOYSA-N
XLogP3.38
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide
CID 34248200
N-tert-butyl-N-methyl-1,3-benzothiazol-2-amine
CID 168757730
N-(1,3-benzothiazol-2-yl)-2-iodo-N-methylbenzamide
CID 34247695
N-(2-chloroethyl)-N-methyl-1,3-benzothiazol-2-amine
CID 63392267
N-(1,3-benzothiazol-2-yl)-N-methyloxane-4-carboxamide
CID 34256873
1,3-benzothiazol-2-yl-(ethyldisulfanyl)carbamic acid
CID 88817517
N-methyl-N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 145410692
N-(1,3-benzothiazol-2-yl)-2-[2-hydroxypropyl(propan-2-yl)amino]-N-methylacetamide
CID 111496378
N-(1,3-benzothiazol-2-yl)-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 47141340
N-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-N-methylpropanamide
CID 34256400
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide
CID 34256508
N-(1,3-benzothiazol-2-yl)-4-(difluoromethoxy)-N-methylbenzamide
CID 17470701

Frequently Asked Questions

What is the IUPAC name of methyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate?
The IUPAC name of methyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate (CID 804828) is methyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate.
What is the SMILES notation for methyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate?
The canonical SMILES for methyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate is CSC(=S)N(C)c1nc2ccccc2s1.
What is the InChIKey of methyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate?
The InChIKey is SHZWUVHDEYKFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S3/c1-12(10(13)14-2)9-11-7-5-3-4-6-8(7)15-9/h3-6H,1-2H3.
What are the key properties of methyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate?
methyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate has a molecular weight of 254.41 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1,3-benzothiazol-2-yl)-N-methylcarbamodithioate is sourced from PubChem (CID 804828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).