benzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid

C14H14N2OS — CID 88786150

IUPACbenzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid
SMILESCc1ccc(N(Cc2ccccc2)C(=O)S)nc1
InChIInChI=1S/C14H14N2OS/c1-11-7-8-13(15-9-11)16(14(17)18)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,18)
InChIKeyLGEIXGNVROZPBL-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.45
Rot. Bonds3

About benzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid

benzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid (PubChem CID 88786150) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is benzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid.

Molecular Properties

Compound Namebenzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid
PubChem CID88786150
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Namebenzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid
SMILESCc1ccc(N(Cc2ccccc2)C(=O)S)nc1
InChIInChI=1S/C14H14N2OS/c1-11-7-8-13(15-9-11)16(14(17)18)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,18)
InChIKeyLGEIXGNVROZPBL-UHFFFAOYSA-N
XLogP3.45
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(5-methyl-2-pyridinyl)methyl]formamide
CID 169111032
N-benzyl-2,4-dimethyl-N-pyridin-2-ylpyrimidine-5-carboxamide
CID 84596527
benzyl(9H-carbazol-1-yl)carbamothioic S-acid
CID 23169616
N-(5-amino-2-pyridinyl)-N-ethyl-2-phenylacetamide
CID 115268143
1-benzyl-3-methyl-1-(4-methylphenyl)-3-(pyrazin-2-ylmethyl)urea
CID 75421427
N-benzyl-N-ethyl-2-[(5-methyl-2-pyridinyl)sulfanyl]acetamide
CID 134007805
N-[6-[benzyl(ethyl)amino]-3-pyridinyl]-4-methylbenzamide
CID 113012579
N-[(4-methylphenyl)methyl]-N-phenylacetamide
CID 10995887
N-benzyl-2-methoxy-N-pyridin-2-ylacetamide
CID 798237
benzyl-(2-fluorophenyl)carbamic acid
CID 67213416
carbamothioic S-acid;dibenzylcarbamothioic S-acid
CID 87091037
N-benzyl-N-(2-iodo-4-methylphenyl)acetamide
CID 11079043

Frequently Asked Questions

What is the IUPAC name of benzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid?
The IUPAC name of benzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid (CID 88786150) is benzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid.
What is the SMILES notation for benzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid?
The canonical SMILES for benzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid is Cc1ccc(N(Cc2ccccc2)C(=O)S)nc1.
What is the InChIKey of benzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid?
The InChIKey is LGEIXGNVROZPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-11-7-8-13(15-9-11)16(14(17)18)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,18).
What are the key properties of benzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid?
benzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid has a molecular weight of 258.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid is sourced from PubChem (CID 88786150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).