2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide

C11H15ClN2S — CID 62494946

IUPAC2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cl)ccc1SC(C)(C)C
InChIInChI=1S/C11H15ClN2S/c1-11(2,3)15-9-5-4-7(12)6-8(9)10(13)14/h4-6H,1-3H3,(H3,13,14)
InChIKeyWKJBOUZCRGFBJI-UHFFFAOYSA-N
MW242.78 g/mol
LogP3.51
Rot. Bonds2

About 2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide

2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide (PubChem CID 62494946) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide
PubChem CID62494946
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cl)ccc1SC(C)(C)C
InChIInChI=1S/C11H15ClN2S/c1-11(2,3)15-9-5-4-7(12)6-8(9)10(13)14/h4-6H,1-3H3,(H3,13,14)
InChIKeyWKJBOUZCRGFBJI-UHFFFAOYSA-N
XLogP3.51
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 53.51
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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Related Compounds

5-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide
CID 114790495
2-tert-butylsulfanyl-4-methylbenzenecarboximidamide
CID 62306992
5-chloro-2-[(2-chlorophenyl)methylsulfanyl]benzenecarboximidamide
CID 103288569
5-chloro-2-(2-methoxyphenyl)sulfanylbenzenecarboximidamide
CID 62495109
5-chloro-2-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 62494784
2-(2-bromophenyl)sulfanyl-5-chlorobenzenecarboximidamide
CID 62494952
5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 63537455
4-chloro-2-methoxybenzenecarboximidamide
CID 63093709
5-chloro-2-(1-methylimidazol-2-yl)sulfanylbenzenecarboximidamide
CID 62493763
5-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
CID 62978649
4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 66104275
4-chloro-2-(ethylamino)benzenecarboximidamide
CID 63094553

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide?
The IUPAC name of 2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide (CID 62494946) is 2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide.
What is the SMILES notation for 2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide?
The canonical SMILES for 2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide is [H]/N=C(\N)c1cc(Cl)ccc1SC(C)(C)C.
What is the InChIKey of 2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide?
The InChIKey is WKJBOUZCRGFBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-11(2,3)15-9-5-4-7(12)6-8(9)10(13)14/h4-6H,1-3H3,(H3,13,14).
What are the key properties of 2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide?
2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide has a molecular weight of 242.78 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide is sourced from PubChem (CID 62494946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).