3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide

C13H16ClFN2S — CID 114849123

IUPAC3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide
SMILESNC(=S)CCN(Cc1ccc(Cl)cc1F)C1CC1
InChIInChI=1S/C13H16ClFN2S/c14-10-2-1-9(12(15)7-10)8-17(11-3-4-11)6-5-13(16)18/h1-2,7,11H,3-6,8H2,(H2,16,18)
InChIKeyZNGHVDMTDCSEMJ-UHFFFAOYSA-N
MW286.80 g/mol
LogP3.12
Rot. Bonds6

About 3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide

3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide (PubChem CID 114849123) has the molecular formula C13H16ClFN2S and a molecular weight of 286.80 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide
PubChem CID114849123
Molecular FormulaC13H16ClFN2S
Molecular Weight286.80 g/mol
Exact Mass286.07
IUPAC Name3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide
SMILESNC(=S)CCN(Cc1ccc(Cl)cc1F)C1CC1
InChIInChI=1S/C13H16ClFN2S/c14-10-2-1-9(12(15)7-10)8-17(11-3-4-11)6-5-13(16)18/h1-2,7,11H,3-6,8H2,(H2,16,18)
InChIKeyZNGHVDMTDCSEMJ-UHFFFAOYSA-N
XLogP3.12
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 53.12
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

3-[(3-chloro-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 103038003
2-[(4-chloro-2-fluorophenyl)methyl-cyclohexylamino]ethanol
CID 114858042
3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 54997392
3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide
CID 54997488
2-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]acetic acid
CID 114850884
3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide
CID 76936916
4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61441292
N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine
CID 103050016
2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]ethanethioamide
CID 114849126
4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43264198
3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide
CID 54997344
3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide
CID 54997772

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide (CID 114849123) is 3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide is NC(=S)CCN(Cc1ccc(Cl)cc1F)C1CC1.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide?
The InChIKey is ZNGHVDMTDCSEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2S/c14-10-2-1-9(12(15)7-10)8-17(11-3-4-11)6-5-13(16)18/h1-2,7,11H,3-6,8H2,(H2,16,18).
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide?
3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide has a molecular weight of 286.80 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide is sourced from PubChem (CID 114849123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).