[2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate

C15H18F2N2S — CID 89029161

IUPAC[2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCC1=C(c2cccc(F)c2F)CCCC1
InChIInChI=1S/C15H18F2N2S/c1-19-15(18)20-9-10-5-2-3-6-11(10)12-7-4-8-13(16)14(12)17/h4,7-8H,2-3,5-6,9H2,1H3,(H2,18,19)
InChIKeyKTHXJHYFMRQNSG-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.97
Rot. Bonds3

About [2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate

[2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate (PubChem CID 89029161) has the molecular formula C15H18F2N2S and a molecular weight of 296.39 g/mol. Its IUPAC name is [2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate
PubChem CID89029161
Molecular FormulaC15H18F2N2S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name[2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCC1=C(c2cccc(F)c2F)CCCC1
InChIInChI=1S/C15H18F2N2S/c1-19-15(18)20-9-10-5-2-3-6-11(10)12-7-4-8-13(16)14(12)17/h4,7-8H,2-3,5-6,9H2,1H3,(H2,18,19)
InChIKeyKTHXJHYFMRQNSG-UHFFFAOYSA-N
XLogP3.97
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-{[N-(1-Imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene
CID 9543472
(2-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
CID 660679
3-({[(4-Fluorophenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995528
(4s)-4-(2,4-Difluorophenyl)-4-Methyl-5,6-Dihydro-4h-1,3-Thiazin-2-Amine
CID 90657111
4-fluorobenzyl N'-cyano-N-propan-2-ylcarbamimidothioate
CID 660446
2-[2-[(3-Fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 168272797
methyl N-cyano-N'-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]carbamimidothioate
CID 168296022
Bis(4-fluorophenyl)methyl carbamimidothioate
CID 8830072
(2,4-Difluorophenyl)methyl carbamimidothioate
CID 11989967
(2,6-Difluorophenyl)methyl carbamimidothioate
CID 21039647
(2,4-difluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 25229082
(2,3-Difluorophenyl)methyl carbamimidothioate
CID 36523130

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate?
The IUPAC name of [2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate (CID 89029161) is [2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate.
What is the SMILES notation for [2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate?
The canonical SMILES for [2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate is C/N=C(\N)SCC1=C(c2cccc(F)c2F)CCCC1.
What is the InChIKey of [2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate?
The InChIKey is KTHXJHYFMRQNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2S/c1-19-15(18)20-9-10-5-2-3-6-11(10)12-7-4-8-13(16)14(12)17/h4,7-8H,2-3,5-6,9H2,1H3,(H2,18,19).
What are the key properties of [2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate?
[2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate has a molecular weight of 296.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate is sourced from PubChem (CID 89029161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).