2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide

C12H18N2OS — CID 43615814

IUPAC2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide
SMILESCCCCSCc1ccccc1/C(N)=N/O
InChIInChI=1S/C12H18N2OS/c1-2-3-8-16-9-10-6-4-5-7-11(10)12(13)14-15/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14)
InChIKeyWVMBUDYBDPKHMW-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.81
Rot. Bonds6

About 2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide

2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide (PubChem CID 43615814) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide
PubChem CID43615814
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide
SMILESCCCCSCc1ccccc1/C(N)=N/O
InChIInChI=1S/C12H18N2OS/c1-2-3-8-16-9-10-6-4-5-7-11(10)12(13)14-15/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14)
InChIKeyWVMBUDYBDPKHMW-UHFFFAOYSA-N
XLogP2.81
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-butyl-N'-hydroxybenzenecarboximidamide
CID 141269238
N'-hydroxy-2-(propylaminomethyl)benzenecarboximidamide
CID 77028736
4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43615816
5-(butylsulfanylmethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77066115
2-[[butyl(2-hydroxyethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 61446175
2-(aminomethyl)-N'-hydroxybenzenecarboximidamide
CID 22358532
2-butylsulfanyl-N'-hydroxy-3-methylbenzenecarboximidamide
CID 107110916
3-(butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118475
2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031931
3-(butylsulfanylmethyl)pyridin-2-amine
CID 62469458
N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 114000743
N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 76933124

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide (CID 43615814) is 2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide is CCCCSCc1ccccc1/C(N)=N/O.
What is the InChIKey of 2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is WVMBUDYBDPKHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-3-8-16-9-10-6-4-5-7-11(10)12(13)14-15/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14).
What are the key properties of 2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide?
2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 238.36 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 43615814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).