(3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

C31H46N6S — CID 159151082

IUPAC(3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESCSC1=NC2CCCCC2N1.Cc1cccc(CN)c1.Cc1cccc(CN=C2NC3CCCCC3N2)c1
InChIInChI=1S/C15H21N3.C8H14N2S.C8H11N/c1-11-5-4-6-12(9-11)10-16-15-17-13-7-2-3-8-14(13)18-15;1-11-8-9-6-4-2-3-5-7(6)10-8;1-7-3-2-4-8(5-7)6-9/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H2,16,17,18);6-7H,2-5H2,1H3,(H,9,10);2-5H,6,9H2,1H3
InChIKeyKJHIJRTZVSRIOU-UHFFFAOYSA-N
MW534.82 g/mol
LogP5.43
Rot. Bonds3

About (3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

(3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (PubChem CID 159151082) has the molecular formula C31H46N6S and a molecular weight of 534.82 g/mol. Its IUPAC name is (3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.

Molecular Properties

Compound Name(3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
PubChem CID159151082
Molecular FormulaC31H46N6S
Molecular Weight534.82 g/mol
Exact Mass534.35
IUPAC Name(3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESCSC1=NC2CCCCC2N1.Cc1cccc(CN)c1.Cc1cccc(CN=C2NC3CCCCC3N2)c1
InChIInChI=1S/C15H21N3.C8H14N2S.C8H11N/c1-11-5-4-6-12(9-11)10-16-15-17-13-7-2-3-8-14(13)18-15;1-11-8-9-6-4-2-3-5-7(6)10-8;1-7-3-2-4-8(5-7)6-9/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H2,16,17,18);6-7H,2-5H2,1H3,(H,9,10);2-5H,6,9H2,1H3
InChIKeyKJHIJRTZVSRIOU-UHFFFAOYSA-N
XLogP5.43
TPSA86.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.82
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The IUPAC name of (3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (CID 159151082) is (3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.
What is the SMILES notation for (3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The canonical SMILES for (3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is CSC1=NC2CCCCC2N1.Cc1cccc(CN)c1.Cc1cccc(CN=C2NC3CCCCC3N2)c1.
What is the InChIKey of (3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The InChIKey is KJHIJRTZVSRIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3.C8H14N2S.C8H11N/c1-11-5-4-6-12(9-11)10-16-15-17-13-7-2-3-8-14(13)18-15;1-11-8-9-6-4-2-3-5-7(6)10-8;1-7-3-2-4-8(5-7)6-9/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H2,16,17,18);6-7H,2-5H2,1H3,(H,9,10);2-5H,6,9H2,1H3.
What are the key properties of (3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
(3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole has a molecular weight of 534.82 g/mol, XLogP of 5.43, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is sourced from PubChem (CID 159151082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).