4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide

C15H22N2OS — CID 106788723

IUPAC4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide
SMILESCCCN(Cc1ccc(C(N)=S)c(OC)c1)C1CC1
InChIInChI=1S/C15H22N2OS/c1-3-8-17(12-5-6-12)10-11-4-7-13(15(16)19)14(9-11)18-2/h4,7,9,12H,3,5-6,8,10H2,1-2H3,(H2,16,19)
InChIKeySDNFVIZOBFHTJN-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.70
Rot. Bonds7

About 4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide

4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide (PubChem CID 106788723) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide
PubChem CID106788723
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide
SMILESCCCN(Cc1ccc(C(N)=S)c(OC)c1)C1CC1
InChIInChI=1S/C15H22N2OS/c1-3-8-17(12-5-6-12)10-11-4-7-13(15(16)19)14(9-11)18-2/h4,7,9,12H,3,5-6,8,10H2,1-2H3,(H2,16,19)
InChIKeySDNFVIZOBFHTJN-UHFFFAOYSA-N
XLogP2.70
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788720
4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788695
4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide
CID 106788847
5-[[cyclopentyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339590
4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788894
4-[[cyclopropyl(2-methoxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789360
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339207
4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788772
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 106790755
5-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzonitrile
CID 65344348
5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879268
4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide
CID 106788702

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide (CID 106788723) is 4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide is CCCN(Cc1ccc(C(N)=S)c(OC)c1)C1CC1.
What is the InChIKey of 4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is SDNFVIZOBFHTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-8-17(12-5-6-12)10-11-4-7-13(15(16)19)14(9-11)18-2/h4,7,9,12H,3,5-6,8,10H2,1-2H3,(H2,16,19).
What are the key properties of 4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide?
4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 106788723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).