4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol

C28H41N3OS — CID 144541658

IUPAC4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol
SMILESCCN(C)CCc1cc(C)c(OCS)cc1C.[H]/N=C(\N=C)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C14H18N2.C14H23NOS/c1-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-5-15(4)7-6-13-8-12(3)14(16-10-17)9-11(13)2/h7-11,15H,1-6H2;8-9,17H,5-7,10H2,1-4H3/b15-14-;
InChIKeyNRSMPYJFFZORHO-BGWNKZQTSA-N
MW467.72 g/mol
LogP6.82
Rot. Bonds8

About 4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol

4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol (PubChem CID 144541658) has the molecular formula C28H41N3OS and a molecular weight of 467.72 g/mol. Its IUPAC name is 4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol.

Molecular Properties

Compound Name4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol
PubChem CID144541658
Molecular FormulaC28H41N3OS
Molecular Weight467.72 g/mol
Exact Mass467.30
IUPAC Name4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol
SMILESCCN(C)CCc1cc(C)c(OCS)cc1C.[H]/N=C(\N=C)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C14H18N2.C14H23NOS/c1-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-5-15(4)7-6-13-8-12(3)14(16-10-17)9-11(13)2/h7-11,15H,1-6H2;8-9,17H,5-7,10H2,1-4H3/b15-14-;
InChIKeyNRSMPYJFFZORHO-BGWNKZQTSA-N
XLogP6.82
TPSA48.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.72
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol?
The IUPAC name of 4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol (CID 144541658) is 4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol.
What is the SMILES notation for 4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol?
The canonical SMILES for 4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol is CCN(C)CCc1cc(C)c(OCS)cc1C.[H]/N=C(\N=C)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol?
The InChIKey is NRSMPYJFFZORHO-BGWNKZQTSA-N. The full InChI is InChI=1S/C14H18N2.C14H23NOS/c1-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-5-15(4)7-6-13-8-12(3)14(16-10-17)9-11(13)2/h7-11,15H,1-6H2;8-9,17H,5-7,10H2,1-4H3/b15-14-;.
What are the key properties of 4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol?
4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol has a molecular weight of 467.72 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-N-methylidenebenzenecarboximidamide;[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenoxy]methanethiol is sourced from PubChem (CID 144541658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).