[4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate

C12H18N2S — CID 97179643

IUPAC[4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc([C@H](C)CC)cc1
InChIInChI=1S/C12H18N2S/c1-3-9(2)11-6-4-10(5-7-11)8-15-12(13)14/h4-7,9H,3,8H2,1-2H3,(H3,13,14)/t9-/m1/s1
InChIKeyUUYKKXPJFPKLSE-SECBINFHSA-N
MW222.36 g/mol
LogP3.33
Rot. Bonds4

About [4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate

[4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate (PubChem CID 97179643) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is [4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate
PubChem CID97179643
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name[4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc([C@H](C)CC)cc1
InChIInChI=1S/C12H18N2S/c1-3-9(2)11-6-4-10(5-7-11)8-15-12(13)14/h4-7,9H,3,8H2,1-2H3,(H3,13,14)/t9-/m1/s1
InChIKeyUUYKKXPJFPKLSE-SECBINFHSA-N
XLogP3.33
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate?
The IUPAC name of [4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate (CID 97179643) is [4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate.
What is the SMILES notation for [4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate?
The canonical SMILES for [4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc([C@H](C)CC)cc1.
What is the InChIKey of [4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate?
The InChIKey is UUYKKXPJFPKLSE-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2S/c1-3-9(2)11-6-4-10(5-7-11)8-15-12(13)14/h4-7,9H,3,8H2,1-2H3,(H3,13,14)/t9-/m1/s1.
What are the key properties of [4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate?
[4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate has a molecular weight of 222.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate is sourced from PubChem (CID 97179643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).