4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide

C16H24N2OS — CID 106788695

IUPAC4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1cc(CN(C)C2CCCCC2)ccc1C(N)=S
InChIInChI=1S/C16H24N2OS/c1-18(13-6-4-3-5-7-13)11-12-8-9-14(16(17)20)15(10-12)19-2/h8-10,13H,3-7,11H2,1-2H3,(H2,17,20)
InChIKeyHMYJRPRKVOOQHA-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.09
Rot. Bonds5

About 4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide

4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide (PubChem CID 106788695) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
PubChem CID106788695
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1cc(CN(C)C2CCCCC2)ccc1C(N)=S
InChIInChI=1S/C16H24N2OS/c1-18(13-6-4-3-5-7-13)11-12-8-9-14(16(17)20)15(10-12)19-2/h8-10,13H,3-7,11H2,1-2H3,(H2,17,20)
InChIKeyHMYJRPRKVOOQHA-UHFFFAOYSA-N
XLogP3.09
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788720
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339207
4-[[cyclobutyl(methyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106790084
4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 106789100
4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788723
N-[(4-chloro-3-methoxyphenyl)methyl]-N-methylcyclooctanamine
CID 21435419
5-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 65338837
5-[[cyclopentyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339590
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788894
N'-hydroxy-2-methoxy-4-[[methyl(oxan-4-yl)amino]methyl]benzenecarboximidamide
CID 106789335
4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788772

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide (CID 106788695) is 4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide is COc1cc(CN(C)C2CCCCC2)ccc1C(N)=S.
What is the InChIKey of 4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is HMYJRPRKVOOQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-18(13-6-4-3-5-7-13)11-12-8-9-14(16(17)20)15(10-12)19-2/h8-10,13H,3-7,11H2,1-2H3,(H2,17,20).
What are the key properties of 4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide?
4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 292.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 106788695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).