methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate

C12H14FN3OS — CID 169363013

IUPACmethyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate
SMILESCS/C(=N\c1cccc(F)c1OC(C)C)NC#N
InChIInChI=1S/C12H14FN3OS/c1-8(2)17-11-9(13)5-4-6-10(11)16-12(18-3)15-7-14/h4-6,8H,1-3H3,(H,15,16)
InChIKeyAHHVRRIQQVNPEL-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.03
Rot. Bonds3

About methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate

methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate (PubChem CID 169363013) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate
PubChem CID169363013
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Namemethyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate
SMILESCS/C(=N\c1cccc(F)c1OC(C)C)NC#N
InChIInChI=1S/C12H14FN3OS/c1-8(2)17-11-9(13)5-4-6-10(11)16-12(18-3)15-7-14/h4-6,8H,1-3H3,(H,15,16)
InChIKeyAHHVRRIQQVNPEL-UHFFFAOYSA-N
XLogP3.03
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate
CID 169364150
methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate
CID 169361785
methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate
CID 169360531
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid
CID 169364615
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
methyl N-cyano-N'-[2-(1-methoxypropan-2-yloxy)phenyl]carbamimidothioate
CID 169362991
methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
CID 169362629
methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate
CID 169364758
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
1-fluoro-3-isocyanato-2-propan-2-yloxybenzene
CID 169354358
methyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate
CID 90244441
methyl N-cyano-N'-[2-fluoro-6-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169362760

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate (CID 169363013) is methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate is CS/C(=N\c1cccc(F)c1OC(C)C)NC#N.
What is the InChIKey of methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate?
The InChIKey is AHHVRRIQQVNPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-8(2)17-11-9(13)5-4-6-10(11)16-12(18-3)15-7-14/h4-6,8H,1-3H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate?
methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate has a molecular weight of 267.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate is sourced from PubChem (CID 169363013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).