5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide

C14H22N2OS — CID 21420428

IUPAC5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(SC(C)(C)C)ccc1OCCC
InChIInChI=1S/C14H22N2OS/c1-5-8-17-12-7-6-10(18-14(2,3)4)9-11(12)13(15)16/h6-7,9H,5,8H2,1-4H3,(H3,15,16)
InChIKeyQJBDYSAIQOYLCG-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.65
Rot. Bonds5

About 5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide

5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide (PubChem CID 21420428) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide.

Molecular Properties

Compound Name5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide
PubChem CID21420428
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(SC(C)(C)C)ccc1OCCC
InChIInChI=1S/C14H22N2OS/c1-5-8-17-12-7-6-10(18-14(2,3)4)9-11(12)13(15)16/h6-7,9H,5,8H2,1-4H3,(H3,15,16)
InChIKeyQJBDYSAIQOYLCG-UHFFFAOYSA-N
XLogP3.65
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
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

5-bromo-2-butoxybenzenecarboximidamide
CID 114893278
5-chloro-2-(2-propoxyethoxy)benzenecarboximidamide
CID 63684928
2-propoxy-5-propylsulfonylbenzenecarboximidamide;hydrochloride
CID 21420403
5-methyl-2-octoxybenzenecarboximidamide
CID 107930759
2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide
CID 43275185
4-methyl-2-propoxybenzenecarboximidamide;hydrochloride
CID 21250746
4-methoxy-2-propoxybenzenecarboximidamide;hydrochloride
CID 21250754
5-[(4-methylpiperazin-1-yl)methyl]-2-propoxybenzenecarboximidamide
CID 58538397
3-methoxy-4-propoxybenzenecarboximidamide
CID 24709016
5-chloro-2-(2-ethoxyethoxy)benzenecarboximidamide
CID 62494463
2-bromo-4-propylsulfanylbenzenecarboximidamide
CID 107279933
2-(2-propoxyethoxy)benzenecarboximidamide
CID 63684381

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide?
The IUPAC name of 5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide (CID 21420428) is 5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide.
What is the SMILES notation for 5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide?
The canonical SMILES for 5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide is [H]/N=C(\N)c1cc(SC(C)(C)C)ccc1OCCC.
What is the InChIKey of 5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide?
The InChIKey is QJBDYSAIQOYLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-5-8-17-12-7-6-10(18-14(2,3)4)9-11(12)13(15)16/h6-7,9H,5,8H2,1-4H3,(H3,15,16).
What are the key properties of 5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide?
5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide has a molecular weight of 266.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfanyl-2-propoxybenzenecarboximidamide is sourced from PubChem (CID 21420428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).