(4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate

C13H17N3S — CID 8775012

IUPAC(4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
SMILESCC[C@H](C)/N=C(\N)SCc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3S/c1-3-10(2)16-13(15)17-9-12-6-4-11(8-14)5-7-12/h4-7,10H,3,9H2,1-2H3,(H2,15,16)/t10-/m0/s1
InChIKeyXQTSXZWYIUQZBU-JTQLQIEISA-N
MW247.37 g/mol
LogP2.90
Rot. Bonds4

About (4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate

(4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate (PubChem CID 8775012) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is (4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
PubChem CID8775012
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name(4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
SMILESCC[C@H](C)/N=C(\N)SCc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3S/c1-3-10(2)16-13(15)17-9-12-6-4-11(8-14)5-7-12/h4-7,10H,3,9H2,1-2H3,(H2,15,16)/t10-/m0/s1
InChIKeyXQTSXZWYIUQZBU-JTQLQIEISA-N
XLogP2.90
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate
CID 8775403
(4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775450
cyanomethyl N'-butan-2-ylcarbamimidothioate
CID 131206746
(4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775875
benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
CID 168600585
N'-[(4-cyanophenyl)methyl]-2-methylpropanimidamide
CID 63175750
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
CID 82178515
4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile
CID 42558413
4-(2-hydroxypropyl)benzonitrile
CID 66671297
3-[(4-cyanophenyl)methylsulfanyl]butanoic acid
CID 66138696
2-amino-N-[(4-cyanophenyl)methyl]butanamide
CID 60918435

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate?
The IUPAC name of (4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate (CID 8775012) is (4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate.
What is the SMILES notation for (4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate?
The canonical SMILES for (4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate is CC[C@H](C)/N=C(\N)SCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate?
The InChIKey is XQTSXZWYIUQZBU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3S/c1-3-10(2)16-13(15)17-9-12-6-4-11(8-14)5-7-12/h4-7,10H,3,9H2,1-2H3,(H2,15,16)/t10-/m0/s1.
What are the key properties of (4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate?
(4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate has a molecular weight of 247.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate is sourced from PubChem (CID 8775012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).