methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate

C10H10N6S — CID 169361436

IUPACmethyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2nn(C)nc2c1)NC#N
InChIInChI=1S/C10H10N6S/c1-16-14-8-4-3-7(5-9(8)15-16)13-10(17-2)12-6-11/h3-5H,1-2H3,(H,12,13)
InChIKeyNDVMFBDPRXWXGW-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.39
Rot. Bonds1

About methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate

methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate (PubChem CID 169361436) has the molecular formula C10H10N6S and a molecular weight of 246.30 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
PubChem CID169361436
Molecular FormulaC10H10N6S
Molecular Weight246.30 g/mol
Exact Mass246.07
IUPAC Namemethyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
SMILESCS/C(=N\c1ccc2nn(C)nc2c1)NC#N
InChIInChI=1S/C10H10N6S/c1-16-14-8-4-3-7(5-9(8)15-16)13-10(17-2)12-6-11/h3-5H,1-2H3,(H,12,13)
InChIKeyNDVMFBDPRXWXGW-UHFFFAOYSA-N
XLogP1.39
TPSA78.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate (CID 169361436) is methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate is CS/C(=N\c1ccc2nn(C)nc2c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate?
The InChIKey is NDVMFBDPRXWXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6S/c1-16-14-8-4-3-7(5-9(8)15-16)13-10(17-2)12-6-11/h3-5H,1-2H3,(H,12,13).
What are the key properties of methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate?
methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate has a molecular weight of 246.30 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate is sourced from PubChem (CID 169361436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).