[1-[5-[[1-amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium

C19H22ClF2N4OS+ — CID 147448184

IUPAC[1-[5-[[1-amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(Cl)=C([NH2+]C)c1cc(C(=O)NC(CN)Cc2ccc(F)c(F)c2)sc1C
InChIInChI=1S/C19H21ClF2N4OS/c1-10-13(18(25-2)14(20)9-24)7-17(28-10)19(27)26-12(8-23)5-11-3-4-15(21)16(22)6-11/h3-4,6-7,9,12,24-25H,5,8,23H2,1-2H3,(H,26,27)/p+1/b18-14?,24-9+
InChIKeyDXNSFKTWHUNNFP-CYUPSCEXSA-O
MW427.93 g/mol
LogP2.38
Rot. Bonds8

About [1-[5-[[1-amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium

[1-[5-[[1-amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium (PubChem CID 147448184) has the molecular formula C19H22ClF2N4OS+ and a molecular weight of 427.93 g/mol. Its IUPAC name is [1-[5-[[1-amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[1-[5-[[1-amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium
PubChem CID147448184
Molecular FormulaC19H22ClF2N4OS+
Molecular Weight427.93 g/mol
Exact Mass427.12
IUPAC Name[1-[5-[[1-amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(Cl)=C([NH2+]C)c1cc(C(=O)NC(CN)Cc2ccc(F)c(F)c2)sc1C
InChIInChI=1S/C19H21ClF2N4OS/c1-10-13(18(25-2)14(20)9-24)7-17(28-10)19(27)26-12(8-23)5-11-3-4-15(21)16(22)6-11/h3-4,6-7,9,12,24-25H,5,8,23H2,1-2H3,(H,26,27)/p+1/b18-14?,24-9+
InChIKeyDXNSFKTWHUNNFP-CYUPSCEXSA-O
XLogP2.38
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-5-methyl-2-thiophenecarboxamide
CID 1247475
4-fluoro-N-[1-methyl-2-(4-methylpiperazin-1-yl)-2-thien-2-ylethyl]benzamide
CID 3235762
N-[2-(4-ethylpiperazin-1-yl)-1-methyl-2-thien-2-ylethyl]-2-fluorobenzamide
CID 3236467
N-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 4791592
3-fluoro-N-[1-methyl-2-(4-methylpiperazin-1-yl)-2-thien-2-ylethyl]benzamide
CID 3242712
4-(2,4-difluorophenyl)-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-oxobutanamide
CID 47054814
N-[2-(4-ethylpiperazin-1-yl)-1-methyl-2-thien-2-ylethyl]-2,6-difluorobenzamide
CID 3237268
N-(2-(dimethylamino)-2-(thiophen-3-yl)ethyl)-2,6-difluorobenzamide
CID 16931115
2,6-difluoro-N-(2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethyl)benzamide
CID 16931389
2-fluoro-N-[2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethyl]benzamide
CID 16931415
N-cyclopentyl-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 29843131
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,5-difluorobenzamide
CID 47024496

Frequently Asked Questions

What is the IUPAC name of [1-[5-[[1-amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium?
The IUPAC name of [1-[5-[[1-amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium (CID 147448184) is [1-[5-[[1-amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium.
What is the SMILES notation for [1-[5-[[1-amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium?
The canonical SMILES for [1-[5-[[1-amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium is [H]/N=C/C(Cl)=C([NH2+]C)c1cc(C(=O)NC(CN)Cc2ccc(F)c(F)c2)sc1C.
What is the InChIKey of [1-[5-[[1-amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium?
The InChIKey is DXNSFKTWHUNNFP-CYUPSCEXSA-O. The full InChI is InChI=1S/C19H21ClF2N4OS/c1-10-13(18(25-2)14(20)9-24)7-17(28-10)19(27)26-12(8-23)5-11-3-4-15(21)16(22)6-11/h3-4,6-7,9,12,24-25H,5,8,23H2,1-2H3,(H,26,27)/p+1/b18-14?,24-9+.
What are the key properties of [1-[5-[[1-amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium?
[1-[5-[[1-amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium has a molecular weight of 427.93 g/mol, XLogP of 2.38, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[[1-amino-3-(3,4-difluorophenyl)propan-2-yl]carbamoyl]-2-methylthiophen-3-yl]-2-chloro-3-iminoprop-1-enyl]-methylazanium is sourced from PubChem (CID 147448184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).