4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide

C15H22N2OS — CID 106788894

IUPAC4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)c(OC)c1)CC1CC1
InChIInChI=1S/C15H22N2OS/c1-3-17(9-11-4-5-11)10-12-6-7-13(15(16)19)14(8-12)18-2/h6-8,11H,3-5,9-10H2,1-2H3,(H2,16,19)
InChIKeyODMDRRCGDKOKJY-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.56
Rot. Bonds7

About 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide

4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide (PubChem CID 106788894) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
PubChem CID106788894
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)c(OC)c1)CC1CC1
InChIInChI=1S/C15H22N2OS/c1-3-17(9-11-4-5-11)10-12-6-7-13(15(16)19)14(8-12)18-2/h6-8,11H,3-5,9-10H2,1-2H3,(H2,16,19)
InChIKeyODMDRRCGDKOKJY-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
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-[[cyclobutylmethyl(ethyl)amino]methyl]-2-methoxybenzoic acid
CID 107402347
2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 106788800
4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788720
4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788723
4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788772
4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788695
4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide
CID 106788847
4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide
CID 106788702
5-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzonitrile
CID 65343933
methyl 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749438
2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 106788809
4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 106789100

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide (CID 106788894) is 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide is CCN(Cc1ccc(C(N)=S)c(OC)c1)CC1CC1.
What is the InChIKey of 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is ODMDRRCGDKOKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-17(9-11-4-5-11)10-12-6-7-13(15(16)19)14(8-12)18-2/h6-8,11H,3-5,9-10H2,1-2H3,(H2,16,19).
What are the key properties of 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide?
4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 106788894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).