(4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate

C12H14FN3S — CID 660446

IUPAC(4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
SMILESCC(C)/N=C(\NC#N)SCc1ccc(F)cc1
InChIInChI=1S/C12H14FN3S/c1-9(2)16-12(15-8-14)17-7-10-3-5-11(13)6-4-10/h3-6,9H,7H2,1-2H3,(H,15,16)
InChIKeySAZFRGLPJIVORK-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.89
Rot. Bonds3

About (4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate

(4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate (PubChem CID 660446) has the molecular formula C12H14FN3S and a molecular weight of 251.33 g/mol. Its IUPAC name is (4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
PubChem CID660446
Molecular FormulaC12H14FN3S
Molecular Weight251.33 g/mol
Exact Mass251.09
IUPAC Name(4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
SMILESCC(C)/N=C(\NC#N)SCc1ccc(F)cc1
InChIInChI=1S/C12H14FN3S/c1-9(2)16-12(15-8-14)17-7-10-3-5-11(13)6-4-10/h3-6,9H,7H2,1-2H3,(H,15,16)
InChIKeySAZFRGLPJIVORK-UHFFFAOYSA-N
XLogP2.89
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[(4-fluoroanilino)-[(4-fluorophenyl)methylsulfanyl]methylidene]propanedinitrile
CID 3849818
1-cyano-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 142011632
2-[(4-chlorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]propanedinitrile
CID 5117412
(E)-2-(benzenesulfonyl)-3-(2-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]prop-2-enenitrile
CID 46257450
(4-fluorophenyl)methyl N-(4-fluorophenyl)carbamodithioate
CID 4213909
N-cyano-2-(4-fluorophenoxy)propanamide
CID 79193914
[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate
CID 137440601
1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 110924914
3-[(4-fluorophenyl)methylamino]-2-methylpropanenitrile
CID 43242616
N-cyano-N'-propan-2-ylpropanimidamide
CID 55299461
(4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775012
[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid
CID 169363934

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate?
The IUPAC name of (4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate (CID 660446) is (4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate.
What is the SMILES notation for (4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate?
The canonical SMILES for (4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate is CC(C)/N=C(\NC#N)SCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate?
The InChIKey is SAZFRGLPJIVORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S/c1-9(2)16-12(15-8-14)17-7-10-3-5-11(13)6-4-10/h3-6,9H,7H2,1-2H3,(H,15,16).
What are the key properties of (4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate?
(4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate has a molecular weight of 251.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate is sourced from PubChem (CID 660446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).