3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide

C14H19ClN2OS — CID 114791773

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide
SMILESCNC(CSCc1ccc(Cl)cc1)(C(N)=O)C1CC1
InChIInChI=1S/C14H19ClN2OS/c1-17-14(13(16)18,11-4-5-11)9-19-8-10-2-6-12(15)7-3-10/h2-3,6-7,11,17H,4-5,8-9H2,1H3,(H2,16,18)
InChIKeyKBMJDKCLSPPLBC-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.43
Rot. Bonds7

About 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide

3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide (PubChem CID 114791773) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide
PubChem CID114791773
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide
SMILESCNC(CSCc1ccc(Cl)cc1)(C(N)=O)C1CC1
InChIInChI=1S/C14H19ClN2OS/c1-17-14(13(16)18,11-4-5-11)9-19-8-10-2-6-12(15)7-3-10/h2-3,6-7,11,17H,4-5,8-9H2,1H3,(H2,16,18)
InChIKeyKBMJDKCLSPPLBC-UHFFFAOYSA-N
XLogP2.43
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

S-[6-[[(2R)-1-(butylamino)-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-6-oxohexyl] ethanethioate
CID 168299310
2-[[2-[(4-Chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 14390773
(2S)-2-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 14390776
(2S)-2-amino-3-(4-chlorophenyl)-N-(2-methylsulfanylethyl)propanamide
CID 59873609
(3S,6R)-4-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-3-(2-methylpropyl)-6-(methylsulfanylmethyl)piperazin-2-one
CID 68158218
1-amino-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 69725800
N-[3-(4-chlorophenyl)propyl]-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide
CID 141252011
3-[(4-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)-2-oxoethyl]propanamide;ethane
CID 143070474
3-benzylsulfanyl-2-cyclopropyl-N-formyl-2-(methylamino)propanamide
CID 143243994
2-[[1-(4-Chlorophenyl)cyclopropyl]methyl]-1,3-thiazolidine-2-carboxamide
CID 151862507
(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 8108941
(2R)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 8108944

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide (CID 114791773) is 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide is CNC(CSCc1ccc(Cl)cc1)(C(N)=O)C1CC1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide?
The InChIKey is KBMJDKCLSPPLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-17-14(13(16)18,11-4-5-11)9-19-8-10-2-6-12(15)7-3-10/h2-3,6-7,11,17H,4-5,8-9H2,1H3,(H2,16,18).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide?
3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide has a molecular weight of 298.84 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide is sourced from PubChem (CID 114791773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).