3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide

C14H20N2OS — CID 54884258

IUPAC3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1cccc(C(N)=S)c1)CC1CC1
InChIInChI=1S/C14H20N2OS/c1-16(10-11-5-6-11)7-8-17-13-4-2-3-12(9-13)14(15)18/h2-4,9,11H,5-8,10H2,1H3,(H2,15,18)
InChIKeyVIHHZSIQAFRCQP-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.04
Rot. Bonds7

About 3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide

3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide (PubChem CID 54884258) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
PubChem CID54884258
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1cccc(C(N)=S)c1)CC1CC1
InChIInChI=1S/C14H20N2OS/c1-16(10-11-5-6-11)7-8-17-13-4-2-3-12(9-13)14(15)18/h2-4,9,11H,5-8,10H2,1H3,(H2,15,18)
InChIKeyVIHHZSIQAFRCQP-UHFFFAOYSA-N
XLogP2.04
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.04
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

3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
CID 63694187
3-[2-[cyclopentylmethyl(methyl)amino]ethoxy]benzohydrazide
CID 63657559
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide
CID 79382237
3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide
CID 62545353
2-[3-(aminomethyl)phenoxy]-N-(cyclopropylmethyl)-N-methylethanamine
CID 54898422
3-[2-[cyclopropyl(ethyl)amino]ethoxy]benzenecarbothioamide
CID 43290573
4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 63712202
3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide
CID 82737714
3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide
CID 78973629
3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
CID 43290321
3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide
CID 107199816

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide (CID 54884258) is 3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide is CN(CCOc1cccc(C(N)=S)c1)CC1CC1.
What is the InChIKey of 3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is VIHHZSIQAFRCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-16(10-11-5-6-11)7-8-17-13-4-2-3-12(9-13)14(15)18/h2-4,9,11H,5-8,10H2,1H3,(H2,15,18).
What are the key properties of 3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide?
3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide has a molecular weight of 264.39 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 54884258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).