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

C15H22N2OS — CID 106788720

IUPAC4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1cc(CN(C)C2CCCC2)ccc1C(N)=S
InChIInChI=1S/C15H22N2OS/c1-17(12-5-3-4-6-12)10-11-7-8-13(15(16)19)14(9-11)18-2/h7-9,12H,3-6,10H2,1-2H3,(H2,16,19)
InChIKeyGIBZLORFPNYOPC-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.70
Rot. Bonds5

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

4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide (PubChem CID 106788720) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
PubChem CID106788720
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1cc(CN(C)C2CCCC2)ccc1C(N)=S
InChIInChI=1S/C15H22N2OS/c1-17(12-5-3-4-6-12)10-11-7-8-13(15(16)19)14(9-11)18-2/h7-9,12H,3-6,10H2,1-2H3,(H2,16,19)
InChIKeyGIBZLORFPNYOPC-UHFFFAOYSA-N
XLogP2.70
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.70
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-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788695
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339207
4-[[cyclobutyl(methyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106790084
4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788723
4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 106789100
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-[(4-chloro-3-methoxyphenyl)methyl]-N-methylcyclooctanamine
CID 21435419
5-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 65338837
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-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide (CID 106788720) is 4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide is COc1cc(CN(C)C2CCCC2)ccc1C(N)=S.
What is the InChIKey of 4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is GIBZLORFPNYOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-17(12-5-3-4-6-12)10-11-7-8-13(15(16)19)14(9-11)18-2/h7-9,12H,3-6,10H2,1-2H3,(H2,16,19).
What are the key properties of 4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide?
4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 106788720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).