N'-[5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide

C12H17FN4OS — CID 90008096

IUPACN'-[5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide
SMILESCc1nc(N=CN(C)C)sc1C(=O)/C(F)=C/N(C)C
InChIInChI=1S/C12H17FN4OS/c1-8-11(10(18)9(13)6-16(2)3)19-12(15-8)14-7-17(4)5/h6-7H,1-5H3/b9-6-,14-7?
InChIKeyBPPLAPIEGFRTSH-TXNGOKPKSA-N
MW284.36 g/mol
LogP2.23
Rot. Bonds5

About N'-[5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide

N'-[5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 90008096) has the molecular formula C12H17FN4OS and a molecular weight of 284.36 g/mol. Its IUPAC name is N'-[5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide
PubChem CID90008096
Molecular FormulaC12H17FN4OS
Molecular Weight284.36 g/mol
Exact Mass284.11
IUPAC NameN'-[5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide
SMILESCc1nc(N=CN(C)C)sc1C(=O)/C(F)=C/N(C)C
InChIInChI=1S/C12H17FN4OS/c1-8-11(10(18)9(13)6-16(2)3)19-12(15-8)14-7-17(4)5/h6-7H,1-5H3/b9-6-,14-7?
InChIKeyBPPLAPIEGFRTSH-TXNGOKPKSA-N
XLogP2.23
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
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 N'-[5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide (CID 90008096) is N'-[5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide is Cc1nc(N=CN(C)C)sc1C(=O)/C(F)=C/N(C)C.
What is the InChIKey of N'-[5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is BPPLAPIEGFRTSH-TXNGOKPKSA-N. The full InChI is InChI=1S/C12H17FN4OS/c1-8-11(10(18)9(13)6-16(2)3)19-12(15-8)14-7-17(4)5/h6-7H,1-5H3/b9-6-,14-7?.
What are the key properties of N'-[5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide?
N'-[5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 284.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[(Z)-3-(dimethylamino)-2-fluoroprop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 90008096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).