2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide

C12H16Cl2N2S — CID 65317522

IUPAC2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide
SMILESCC(C)N(CC(N)=S)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H16Cl2N2S/c1-8(2)16(7-12(15)17)6-9-5-10(13)3-4-11(9)14/h3-5,8H,6-7H2,1-2H3,(H2,15,17)
InChIKeyBQJUSNLTEKUOFJ-UHFFFAOYSA-N
MW291.25 g/mol
LogP3.49
Rot. Bonds5

About 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide

2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide (PubChem CID 65317522) has the molecular formula C12H16Cl2N2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide
PubChem CID65317522
Molecular FormulaC12H16Cl2N2S
Molecular Weight291.25 g/mol
Exact Mass290.04
IUPAC Name2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide
SMILESCC(C)N(CC(N)=S)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H16Cl2N2S/c1-8(2)16(7-12(15)17)6-9-5-10(13)3-4-11(9)14/h3-5,8H,6-7H2,1-2H3,(H2,15,17)
InChIKeyBQJUSNLTEKUOFJ-UHFFFAOYSA-N
XLogP3.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 53.49
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

2-[(2-amino-5-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 79582552
2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 65317662
3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 65317902
2-amino-N-[(2,5-dichlorophenyl)methyl]-N-propan-2-ylacetamide
CID 66568195
3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 65317778
3-(2,5-dichlorophenyl)propanethioamide
CID 83931369
2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide
CID 65479432
3-[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]propanethioamide
CID 106863520
2-[(2,5-dichlorophenyl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 77065105
1-(2,5-dichlorophenyl)-N,N-dimethylmethanamine
CID 130557512
2-[(4-bromo-2-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 48935476
2-[(3-amino-4-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 54988874

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide?
The IUPAC name of 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide (CID 65317522) is 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide?
The canonical SMILES for 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide is CC(C)N(CC(N)=S)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide?
The InChIKey is BQJUSNLTEKUOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2S/c1-8(2)16(7-12(15)17)6-9-5-10(13)3-4-11(9)14/h3-5,8H,6-7H2,1-2H3,(H2,15,17).
What are the key properties of 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide?
2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide has a molecular weight of 291.25 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide is sourced from PubChem (CID 65317522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).