5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-N,N,4-trimethyl-1,3-thiazole-2-carboximidamide

C12H17FN4OS — CID 90008095

IUPAC5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-N,N,4-trimethyl-1,3-thiazole-2-carboximidamide
SMILES[H]/N=C(/c1nc(C)c(C(=O)/C(F)=C/N(C)C)s1)N(C)C
InChIInChI=1S/C12H17FN4OS/c1-7-10(9(18)8(13)6-16(2)3)19-12(15-7)11(14)17(4)5/h6,14H,1-5H3/b8-6-,14-11-
InChIKeyRMOQQOSIQDVMNL-ZYCNLYSJSA-N
MW284.36 g/mol
LogP1.89
Rot. Bonds4

About 5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-N,N,4-trimethyl-1,3-thiazole-2-carboximidamide

5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-N,N,4-trimethyl-1,3-thiazole-2-carboximidamide (PubChem CID 90008095) has the molecular formula C12H17FN4OS and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-N,N,4-trimethyl-1,3-thiazole-2-carboximidamide.

Molecular Properties

Compound Name5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-N,N,4-trimethyl-1,3-thiazole-2-carboximidamide
PubChem CID90008095
Molecular FormulaC12H17FN4OS
Molecular Weight284.36 g/mol
Exact Mass284.11
IUPAC Name5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-N,N,4-trimethyl-1,3-thiazole-2-carboximidamide
SMILES[H]/N=C(/c1nc(C)c(C(=O)/C(F)=C/N(C)C)s1)N(C)C
InChIInChI=1S/C12H17FN4OS/c1-7-10(9(18)8(13)6-16(2)3)19-12(15-7)11(14)17(4)5/h6,14H,1-5H3/b8-6-,14-11-
InChIKeyRMOQQOSIQDVMNL-ZYCNLYSJSA-N
XLogP1.89
TPSA60.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-N,N,4-trimethyl-1,3-thiazole-2-carboximidamide?
The IUPAC name of 5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-N,N,4-trimethyl-1,3-thiazole-2-carboximidamide (CID 90008095) is 5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-N,N,4-trimethyl-1,3-thiazole-2-carboximidamide.
What is the SMILES notation for 5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-N,N,4-trimethyl-1,3-thiazole-2-carboximidamide?
The canonical SMILES for 5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-N,N,4-trimethyl-1,3-thiazole-2-carboximidamide is [H]/N=C(/c1nc(C)c(C(=O)/C(F)=C/N(C)C)s1)N(C)C.
What is the InChIKey of 5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-N,N,4-trimethyl-1,3-thiazole-2-carboximidamide?
The InChIKey is RMOQQOSIQDVMNL-ZYCNLYSJSA-N. The full InChI is InChI=1S/C12H17FN4OS/c1-7-10(9(18)8(13)6-16(2)3)19-12(15-7)11(14)17(4)5/h6,14H,1-5H3/b8-6-,14-11-.
What are the key properties of 5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-N,N,4-trimethyl-1,3-thiazole-2-carboximidamide?
5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-N,N,4-trimethyl-1,3-thiazole-2-carboximidamide has a molecular weight of 284.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-N,N,4-trimethyl-1,3-thiazole-2-carboximidamide is sourced from PubChem (CID 90008095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).