N,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole

C19H23N3OS — CID 87173322

IUPACN,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole
SMILESCc1ccccc1N(C)CC(C)C.O=S=C1N=c2ccccc2=N1
InChIInChI=1S/C12H19N.C7H4N2OS/c1-10(2)9-13(4)12-8-6-5-7-11(12)3;10-11-7-8-5-3-1-2-4-6(5)9-7/h5-8,10H,9H2,1-4H3;1-4H
InChIKeyPFXQSXDUTRTCKS-UHFFFAOYSA-N
MW341.48 g/mol
LogP2.33
Rot. Bonds3

About N,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole

N,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole (PubChem CID 87173322) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is N,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole.

Molecular Properties

Compound NameN,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole
PubChem CID87173322
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC NameN,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole
SMILESCc1ccccc1N(C)CC(C)C.O=S=C1N=c2ccccc2=N1
InChIInChI=1S/C12H19N.C7H4N2OS/c1-10(2)9-13(4)12-8-6-5-7-11(12)3;10-11-7-8-5-3-1-2-4-6(5)9-7/h5-8,10H,9H2,1-4H3;1-4H
InChIKeyPFXQSXDUTRTCKS-UHFFFAOYSA-N
XLogP2.33
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole?
The IUPAC name of N,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole (CID 87173322) is N,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole.
What is the SMILES notation for N,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole?
The canonical SMILES for N,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole is Cc1ccccc1N(C)CC(C)C.O=S=C1N=c2ccccc2=N1.
What is the InChIKey of N,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole?
The InChIKey is PFXQSXDUTRTCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N.C7H4N2OS/c1-10(2)9-13(4)12-8-6-5-7-11(12)3;10-11-7-8-5-3-1-2-4-6(5)9-7/h5-8,10H,9H2,1-4H3;1-4H.
What are the key properties of N,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole?
N,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole has a molecular weight of 341.48 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole is sourced from PubChem (CID 87173322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).