(4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate

C17H25N3S — CID 9358044

IUPAC(4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate
SMILESCC(C)CCC[C@@H](C)/N=C(\N)SCc1ccc(C#N)cc1
InChIInChI=1S/C17H25N3S/c1-13(2)5-4-6-14(3)20-17(19)21-12-16-9-7-15(11-18)8-10-16/h7-10,13-14H,4-6,12H2,1-3H3,(H2,19,20)/t14-/m1/s1
InChIKeyFWBGFOGMMLMGMO-CQSZACIVSA-N
MW303.48 g/mol
LogP4.32
Rot. Bonds7

About (4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate

(4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate (PubChem CID 9358044) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is (4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate
PubChem CID9358044
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC Name(4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate
SMILESCC(C)CCC[C@@H](C)/N=C(\N)SCc1ccc(C#N)cc1
InChIInChI=1S/C17H25N3S/c1-13(2)5-4-6-14(3)20-17(19)21-12-16-9-7-15(11-18)8-10-16/h7-10,13-14H,4-6,12H2,1-3H3,(H2,19,20)/t14-/m1/s1
InChIKeyFWBGFOGMMLMGMO-CQSZACIVSA-N
XLogP4.32
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 54.32
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

3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride
CID 73352625
benzyl N-cyano-N'-propan-2-ylcarbamimidothioate
CID 3700772
2-Thiazolamine, 4,5-dihydro-4-methyl-5-phenyl-
CID 13234259
[Amino-[(4-cyanophenyl)methylsulfanyl]methylidene]-ethylazanium bromide
CID 134891558
bis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate
CID 9357992
bis(4-fluorophenyl)methyl N'-[(2S)-6-methylheptan-2-yl]carbamimidothioate
CID 9357994
(4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate
CID 22108486
3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate
CID 72546762
4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 2806828
4-Benzyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 9899178
trans-2-Imino-4-methyl-5-(4-methylphenyl)thiazolidine
CID 12044220
4-Ethyl-5-phenyl-4,5-dihydro-1,3-thiazol-2-amine
CID 13282600

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate?
The IUPAC name of (4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate (CID 9358044) is (4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate.
What is the SMILES notation for (4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate?
The canonical SMILES for (4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate is CC(C)CCC[C@@H](C)/N=C(\N)SCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate?
The InChIKey is FWBGFOGMMLMGMO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25N3S/c1-13(2)5-4-6-14(3)20-17(19)21-12-16-9-7-15(11-18)8-10-16/h7-10,13-14H,4-6,12H2,1-3H3,(H2,19,20)/t14-/m1/s1.
What are the key properties of (4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate?
(4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate has a molecular weight of 303.48 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate is sourced from PubChem (CID 9358044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).