3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide

C13H16Cl2N2S — CID 54997488

IUPAC3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide
SMILESNC(=S)CCN(Cc1c(Cl)cccc1Cl)C1CC1
InChIInChI=1S/C13H16Cl2N2S/c14-11-2-1-3-12(15)10(11)8-17(9-4-5-9)7-6-13(16)18/h1-3,9H,4-8H2,(H2,16,18)
InChIKeyCYJDLYOSZXJEDC-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.63
Rot. Bonds6

About 3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide

3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide (PubChem CID 54997488) has the molecular formula C13H16Cl2N2S and a molecular weight of 303.26 g/mol. Its IUPAC name is 3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide
PubChem CID54997488
Molecular FormulaC13H16Cl2N2S
Molecular Weight303.26 g/mol
Exact Mass302.04
IUPAC Name3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide
SMILESNC(=S)CCN(Cc1c(Cl)cccc1Cl)C1CC1
InChIInChI=1S/C13H16Cl2N2S/c14-11-2-1-3-12(15)10(11)8-17(9-4-5-9)7-6-13(16)18/h1-3,9H,4-8H2,(H2,16,18)
InChIKeyCYJDLYOSZXJEDC-UHFFFAOYSA-N
XLogP3.63
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 53.63
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-(2-bromoethyl)-N-[(2,6-dichlorophenyl)methyl]cyclopropanamine
CID 80668807
3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 114849123
3-[(3-chloro-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 103038003
3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide
CID 62545066
3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide
CID 79266921
3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide
CID 54997340
3-[(2-chloro-6-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 63746336
3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 54997392
3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide
CID 64772003
3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide
CID 107042943
3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide
CID 54997344
3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol
CID 82982839

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide (CID 54997488) is 3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide is NC(=S)CCN(Cc1c(Cl)cccc1Cl)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide?
The InChIKey is CYJDLYOSZXJEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2S/c14-11-2-1-3-12(15)10(11)8-17(9-4-5-9)7-6-13(16)18/h1-3,9H,4-8H2,(H2,16,18).
What are the key properties of 3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide?
3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide has a molecular weight of 303.26 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide is sourced from PubChem (CID 54997488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).