N-(cyclohexylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine

C14H25N3S — CID 55092603

IUPACN-(cyclohexylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine
SMILESCc1cc(SCCNCC2CCCCC2)n(C)n1
InChIInChI=1S/C14H25N3S/c1-12-10-14(17(2)16-12)18-9-8-15-11-13-6-4-3-5-7-13/h10,13,15H,3-9,11H2,1-2H3
InChIKeyOSMSGFWUWAMKCX-UHFFFAOYSA-N
MW267.44 g/mol
LogP2.99
Rot. Bonds6

About N-(cyclohexylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine

N-(cyclohexylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine (PubChem CID 55092603) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine
PubChem CID55092603
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC NameN-(cyclohexylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine
SMILESCc1cc(SCCNCC2CCCCC2)n(C)n1
InChIInChI=1S/C14H25N3S/c1-12-10-14(17(2)16-12)18-9-8-15-11-13-6-4-3-5-7-13/h10,13,15H,3-9,11H2,1-2H3
InChIKeyOSMSGFWUWAMKCX-UHFFFAOYSA-N
XLogP2.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine?
The IUPAC name of N-(cyclohexylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine (CID 55092603) is N-(cyclohexylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine.
What is the SMILES notation for N-(cyclohexylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine?
The canonical SMILES for N-(cyclohexylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine is Cc1cc(SCCNCC2CCCCC2)n(C)n1.
What is the InChIKey of N-(cyclohexylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine?
The InChIKey is OSMSGFWUWAMKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-12-10-14(17(2)16-12)18-9-8-15-11-13-6-4-3-5-7-13/h10,13,15H,3-9,11H2,1-2H3.
What are the key properties of N-(cyclohexylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine?
N-(cyclohexylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine has a molecular weight of 267.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylethanamine is sourced from PubChem (CID 55092603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).