4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide

C14H16FN3S2 — CID 64763592

IUPAC4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCc1ncsc1CN(C)Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C14H16FN3S2/c1-9-13(20-8-17-9)7-18(2)6-10-5-11(15)3-4-12(10)14(16)19/h3-5,8H,6-7H2,1-2H3,(H2,16,19)
InChIKeyLMCZKCNTAUKMFQ-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.86
Rot. Bonds5

About 4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide

4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide (PubChem CID 64763592) has the molecular formula C14H16FN3S2 and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
PubChem CID64763592
Molecular FormulaC14H16FN3S2
Molecular Weight309.44 g/mol
Exact Mass309.08
IUPAC Name4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCc1ncsc1CN(C)Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C14H16FN3S2/c1-9-13(20-8-17-9)7-18(2)6-10-5-11(15)3-4-12(10)14(16)19/h3-5,8H,6-7H2,1-2H3,(H2,16,19)
InChIKeyLMCZKCNTAUKMFQ-UHFFFAOYSA-N
XLogP2.86
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]methanamine
CID 64768539
3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 63837965
3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
CID 102666263
4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 64765230
3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
CID 77009486
3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide
CID 63838147
3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
CID 63837980
2-[[(3-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide
CID 64764493
2-bromo-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 55261585
4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide
CID 64765776
2-amino-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenol
CID 55259988
1-[4-fluoro-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]-N-methylmethanamine
CID 107455085

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide (CID 64763592) is 4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide is Cc1ncsc1CN(C)Cc1cc(F)ccc1C(N)=S.
What is the InChIKey of 4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide?
The InChIKey is LMCZKCNTAUKMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S2/c1-9-13(20-8-17-9)7-18(2)6-10-5-11(15)3-4-12(10)14(16)19/h3-5,8H,6-7H2,1-2H3,(H2,16,19).
What are the key properties of 4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide?
4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide has a molecular weight of 309.44 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 64763592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).