3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide

C11H14Cl2N2S — CID 29009744

IUPAC3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide
SMILESCN(CCC(N)=S)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H14Cl2N2S/c1-15(5-4-11(14)16)7-8-2-3-9(12)10(13)6-8/h2-3,6H,4-5,7H2,1H3,(H2,14,16)
InChIKeyOXZTXRCCDVXFFP-UHFFFAOYSA-N
MW277.22 g/mol
LogP3.10
Rot. Bonds5

About 3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide

3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide (PubChem CID 29009744) has the molecular formula C11H14Cl2N2S and a molecular weight of 277.22 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide
PubChem CID29009744
Molecular FormulaC11H14Cl2N2S
Molecular Weight277.22 g/mol
Exact Mass276.03
IUPAC Name3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide
SMILESCN(CCC(N)=S)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H14Cl2N2S/c1-15(5-4-11(14)16)7-8-2-3-9(12)10(13)6-8/h2-3,6H,4-5,7H2,1H3,(H2,14,16)
InChIKeyOXZTXRCCDVXFFP-UHFFFAOYSA-N
XLogP3.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3,4-dichlorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373737
2-chloro-4-[[2-[(3,4-dichlorophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenol
CID 142099000
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]aniline
CID 43458300
N'-[(3,4-dichlorophenyl)methyl]-N'-methyloxamide
CID 115192019
[(3,4-dichlorophenyl)methyl-methylcarbamothioyl]azanium
CID 137163213
3-[(3,4-dichlorophenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 78860526
methyl 2-[(3,4-dichlorophenyl)methyl-methylamino]acetate
CID 60670410
N'-[(3,4-dichlorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62591895
2-bromo-N-[3-[(3,4-dichlorophenyl)methyl-methylamino]propyl]acetamide
CID 67442520
N'-[(4-chloro-3-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62680595
2-chloro-4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol
CID 82981146
3-[(3-chloro-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 103038003

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide (CID 29009744) is 3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide is CN(CCC(N)=S)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide?
The InChIKey is OXZTXRCCDVXFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2S/c1-15(5-4-11(14)16)7-8-2-3-9(12)10(13)6-8/h2-3,6H,4-5,7H2,1H3,(H2,14,16).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide?
3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide has a molecular weight of 277.22 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide is sourced from PubChem (CID 29009744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).