3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide

C11H17ClN2OS2 — CID 55171134

IUPAC3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)Cc1ccc(Cl)s1
InChIInChI=1S/C11H17ClN2OS2/c1-15-7-6-14(5-4-11(13)16)8-9-2-3-10(12)17-9/h2-3H,4-8H2,1H3,(H2,13,16)
InChIKeyCMFXAOAJXIATTF-UHFFFAOYSA-N
MW292.86 g/mol
LogP2.53
Rot. Bonds8

About 3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide

3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide (PubChem CID 55171134) has the molecular formula C11H17ClN2OS2 and a molecular weight of 292.86 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide
PubChem CID55171134
Molecular FormulaC11H17ClN2OS2
Molecular Weight292.86 g/mol
Exact Mass292.05
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)Cc1ccc(Cl)s1
InChIInChI=1S/C11H17ClN2OS2/c1-15-7-6-14(5-4-11(13)16)8-9-2-3-10(12)17-9/h2-3H,4-8H2,1H3,(H2,13,16)
InChIKeyCMFXAOAJXIATTF-UHFFFAOYSA-N
XLogP2.53
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.86
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide
CID 55173054
N-(3-amino-3-sulfanylidenepropyl)-5-chloro-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 63287168
3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide
CID 112652288
3-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]propanethioamide
CID 63285367
3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide
CID 114930223
2-[(5-chlorothiophen-2-yl)methyl-propylamino]ethanol
CID 60692382
2-[2-methoxyethyl-[(5-methoxythiophen-2-yl)methyl]amino]ethanol
CID 115882726
1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea
CID 115571244
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-5-methoxy-N-methylpentanamide
CID 81083116
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methoxy-N-methylpropanamide
CID 81083115
3-[(2,5-dichlorothiophen-3-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide
CID 63285533
3-[2,3-dihydro-1-benzofuran-3-ylmethyl(2-methoxyethyl)amino]propanethioamide
CID 79229702

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide (CID 55171134) is 3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide is COCCN(CCC(N)=S)Cc1ccc(Cl)s1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide?
The InChIKey is CMFXAOAJXIATTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2OS2/c1-15-7-6-14(5-4-11(13)16)8-9-2-3-10(12)17-9/h2-3H,4-8H2,1H3,(H2,13,16).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide?
3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide has a molecular weight of 292.86 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide is sourced from PubChem (CID 55171134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).