N-butyl-N-methylbenzotriazole-1-carbothioamide

C12H16N4S — CID 11507058

IUPACN-butyl-N-methylbenzotriazole-1-carbothioamide
SMILESCCCCN(C)C(=S)n1nnc2ccccc21
InChIInChI=1S/C12H16N4S/c1-3-4-9-15(2)12(17)16-11-8-6-5-7-10(11)13-14-16/h5-8H,3-4,9H2,1-2H3
InChIKeyOKZGQTBQRPIESB-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.30
Rot. Bonds3

About N-butyl-N-methylbenzotriazole-1-carbothioamide

N-butyl-N-methylbenzotriazole-1-carbothioamide (PubChem CID 11507058) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is N-butyl-N-methylbenzotriazole-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-N-methylbenzotriazole-1-carbothioamide
PubChem CID11507058
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC NameN-butyl-N-methylbenzotriazole-1-carbothioamide
SMILESCCCCN(C)C(=S)n1nnc2ccccc21
InChIInChI=1S/C12H16N4S/c1-3-4-9-15(2)12(17)16-11-8-6-5-7-10(11)13-14-16/h5-8H,3-4,9H2,1-2H3
InChIKeyOKZGQTBQRPIESB-UHFFFAOYSA-N
XLogP2.30
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.30
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

N-butylbenzotriazole-1-carbothioamide
CID 26793399
1-(benzotriazol-1-yl)-N-hexadecylethanimine
CID 175138278
N-[(Z)-1-(benzotriazol-1-yl)hex-1-enyl]-N-phenylaniline
CID 6518439
hexyl benzotriazole-1-carboxylate
CID 67887474
octadecyl benzotriazole-1-carboxylate
CID 174727674
N-butyl-N-methylbenzimidazole-1-carboxamide
CID 170699007
(Z)-2-(benzotriazol-1-yl)oct-2-enenitrile
CID 126613436
butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate
CID 3741955
1-[(E)-1-bromobut-1-enyl]benzotriazole
CID 26793587
1-tridecylbenzotriazole
CID 21059042
N-ethyl-N-phenylbenzotriazole-1-carboxamide
CID 66688521
N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine
CID 67608822

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methylbenzotriazole-1-carbothioamide?
The IUPAC name of N-butyl-N-methylbenzotriazole-1-carbothioamide (CID 11507058) is N-butyl-N-methylbenzotriazole-1-carbothioamide.
What is the SMILES notation for N-butyl-N-methylbenzotriazole-1-carbothioamide?
The canonical SMILES for N-butyl-N-methylbenzotriazole-1-carbothioamide is CCCCN(C)C(=S)n1nnc2ccccc21.
What is the InChIKey of N-butyl-N-methylbenzotriazole-1-carbothioamide?
The InChIKey is OKZGQTBQRPIESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-3-4-9-15(2)12(17)16-11-8-6-5-7-10(11)13-14-16/h5-8H,3-4,9H2,1-2H3.
What are the key properties of N-butyl-N-methylbenzotriazole-1-carbothioamide?
N-butyl-N-methylbenzotriazole-1-carbothioamide has a molecular weight of 248.35 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methylbenzotriazole-1-carbothioamide is sourced from PubChem (CID 11507058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).