4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide

C10H14N2S2 — CID 166770354

IUPAC4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(C)(C)SS)cc1
InChIInChI=1S/C10H14N2S2/c1-10(2,14-13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H3,11,12)
InChIKeyKZVOTADJGCRELR-UHFFFAOYSA-N
MW226.37 g/mol
LogP2.78
Rot. Bonds3

About 4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide

4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide (PubChem CID 166770354) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide
PubChem CID166770354
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(C)(C)SS)cc1
InChIInChI=1S/C10H14N2S2/c1-10(2,14-13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H3,11,12)
InChIKeyKZVOTADJGCRELR-UHFFFAOYSA-N
XLogP2.78
TPSA49.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide
CID 127026326
acetic acid;4-(trifluoromethyl)benzenecarboximidamide
CID 67344222
4-aminobenzenecarboximidamide;ethane
CID 142339418
4-ethanimidoylbenzenecarboximidamide
CID 148687988
4-methylphosphanylbenzenecarboximidamide
CID 156750976
benzenecarboximidamide;toluene
CID 158219006
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide
CID 66103833
4-fluorobenzenecarboximidamide;hydroiodide
CID 68780775
4-[1-(4-tert-butylphenyl)-5-(4-carbamimidoylphenyl)pyrrolidin-2-yl]benzenecarboximidamide
CID 67236457
4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide
CID 43658611
ethane;4-phenylbenzenecarboximidamide
CID 91221015
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107

Frequently Asked Questions

What is the IUPAC name of 4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide?
The IUPAC name of 4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide (CID 166770354) is 4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide?
The canonical SMILES for 4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C(C)(C)SS)cc1.
What is the InChIKey of 4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide?
The InChIKey is KZVOTADJGCRELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c1-10(2,14-13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H3,11,12).
What are the key properties of 4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide?
4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide has a molecular weight of 226.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide is sourced from PubChem (CID 166770354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).