N-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2,5-difluoro-N'-methoxybenzenecarboximidamide

C17H21F2N3OS — CID 141227975

IUPACN-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2,5-difluoro-N'-methoxybenzenecarboximidamide
SMILESCCCCn1c(C)c(C)s/c1=N\C(=N/OC)c1cc(F)ccc1F
InChIInChI=1S/C17H21F2N3OS/c1-5-6-9-22-11(2)12(3)24-17(22)20-16(21-23-4)14-10-13(18)7-8-15(14)19/h7-8,10H,5-6,9H2,1-4H3/b20-17-,21-16-
InChIKeyZZZFCHKDENCGBI-CEUKJHGTSA-N
MW353.44 g/mol
LogP4.15
Rot. Bonds5

About N-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2,5-difluoro-N'-methoxybenzenecarboximidamide

N-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2,5-difluoro-N'-methoxybenzenecarboximidamide (PubChem CID 141227975) has the molecular formula C17H21F2N3OS and a molecular weight of 353.44 g/mol. Its IUPAC name is N-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2,5-difluoro-N'-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2,5-difluoro-N'-methoxybenzenecarboximidamide
PubChem CID141227975
Molecular FormulaC17H21F2N3OS
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2,5-difluoro-N'-methoxybenzenecarboximidamide
SMILESCCCCn1c(C)c(C)s/c1=N\C(=N/OC)c1cc(F)ccc1F
InChIInChI=1S/C17H21F2N3OS/c1-5-6-9-22-11(2)12(3)24-17(22)20-16(21-23-4)14-10-13(18)7-8-15(14)19/h7-8,10H,5-6,9H2,1-4H3/b20-17-,21-16-
InChIKeyZZZFCHKDENCGBI-CEUKJHGTSA-N
XLogP4.15
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2,5-difluoro-N'-methoxybenzenecarboximidamide?
The IUPAC name of N-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2,5-difluoro-N'-methoxybenzenecarboximidamide (CID 141227975) is N-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2,5-difluoro-N'-methoxybenzenecarboximidamide.
What is the SMILES notation for N-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2,5-difluoro-N'-methoxybenzenecarboximidamide?
The canonical SMILES for N-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2,5-difluoro-N'-methoxybenzenecarboximidamide is CCCCn1c(C)c(C)s/c1=N\C(=N/OC)c1cc(F)ccc1F.
What is the InChIKey of N-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2,5-difluoro-N'-methoxybenzenecarboximidamide?
The InChIKey is ZZZFCHKDENCGBI-CEUKJHGTSA-N. The full InChI is InChI=1S/C17H21F2N3OS/c1-5-6-9-22-11(2)12(3)24-17(22)20-16(21-23-4)14-10-13(18)7-8-15(14)19/h7-8,10H,5-6,9H2,1-4H3/b20-17-,21-16-.
What are the key properties of N-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2,5-difluoro-N'-methoxybenzenecarboximidamide?
N-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2,5-difluoro-N'-methoxybenzenecarboximidamide has a molecular weight of 353.44 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-2,5-difluoro-N'-methoxybenzenecarboximidamide is sourced from PubChem (CID 141227975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).