[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate

C16H17ClFN3O2S — CID 36695188

IUPAC[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CS/C(N)=N/Cc1ccco1
InChIInChI=1S/C16H17ClFN3O2S/c1-21(9-12-13(17)5-2-6-14(12)18)15(22)10-24-16(19)20-8-11-4-3-7-23-11/h2-7H,8-10H2,1H3,(H2,19,20)
InChIKeyXRBDSPSRCHLFAE-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.28
Rot. Bonds6

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate (PubChem CID 36695188) has the molecular formula C16H17ClFN3O2S and a molecular weight of 369.85 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate
PubChem CID36695188
Molecular FormulaC16H17ClFN3O2S
Molecular Weight369.85 g/mol
Exact Mass369.07
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CS/C(N)=N/Cc1ccco1
InChIInChI=1S/C16H17ClFN3O2S/c1-21(9-12-13(17)5-2-6-14(12)18)15(22)10-24-16(19)20-8-11-4-3-7-23-11/h2-7H,8-10H2,1H3,(H2,19,20)
InChIKeyXRBDSPSRCHLFAE-UHFFFAOYSA-N
XLogP3.28
TPSA71.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 42141395
N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 51300412
2-(2-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 61115408
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 17414568
3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpropanamide
CID 43470580
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 30475761
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 30475769
6-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylhexanamide
CID 54869007
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 112776875
N-[(2-chloro-6-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 112810863
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 19120087

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate (CID 36695188) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate is CN(Cc1c(F)cccc1Cl)C(=O)CS/C(N)=N/Cc1ccco1.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate?
The InChIKey is XRBDSPSRCHLFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2S/c1-21(9-12-13(17)5-2-6-14(12)18)15(22)10-24-16(19)20-8-11-4-3-7-23-11/h2-7H,8-10H2,1H3,(H2,19,20).
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate?
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate has a molecular weight of 369.85 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate is sourced from PubChem (CID 36695188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).