ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid

C16H18FN5O2S — CID 87118898

IUPACethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid
SMILESCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.N#CS
InChIInChI=1S/C15H17FN4O2.CHNS/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;2-1-3/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);3H
InChIKeyCREXSMQJHRAXED-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.38
Rot. Bonds5

About ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid

ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid (PubChem CID 87118898) has the molecular formula C16H18FN5O2S and a molecular weight of 363.42 g/mol. Its IUPAC name is ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid.

Molecular Properties

Compound Nameethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid
PubChem CID87118898
Molecular FormulaC16H18FN5O2S
Molecular Weight363.42 g/mol
Exact Mass363.12
IUPAC Nameethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid
SMILESCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.N#CS
InChIInChI=1S/C15H17FN4O2.CHNS/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;2-1-3/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);3H
InChIKeyCREXSMQJHRAXED-UHFFFAOYSA-N
XLogP3.38
TPSA113.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 153394509
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;methanesulfonate
CID 131740296
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;2-hydroxybenzoic acid
CID 66706287
2-chloroethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride
CID 45261412
ethyl N-[2-amino-6-[(2,4-difluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 10426258
[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]urea
CID 67981379
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 11296955
cyclohexyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 110186504
ethyl N-[2-amino-6-[(4-thiophen-2-ylphenyl)methylamino]-3-pyridinyl]carbamate
CID 137420884
ethyl N-[2-amino-6-[(4-fluorophenyl)methyl]-3-pyridinyl]carbamate
CID 141275396
ethyl N-[2-amino-6-[(2,6-dimethylphenyl)methylamino]-3-pyridinyl]carbamate;hydrochloride
CID 45261324
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid?
The IUPAC name of ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid (CID 87118898) is ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid.
What is the SMILES notation for ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid?
The canonical SMILES for ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid is CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.N#CS.
What is the InChIKey of ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid?
The InChIKey is CREXSMQJHRAXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2.CHNS/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;2-1-3/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);3H.
What are the key properties of ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid?
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid has a molecular weight of 363.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate;thiocyanic acid is sourced from PubChem (CID 87118898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).