N-cyclohexyl-2-ethoxybenzenecarbothioamide

C15H21NOS — CID 2980204

IUPACN-cyclohexyl-2-ethoxybenzenecarbothioamide
SMILESCCOc1ccccc1C(=S)NC1CCCCC1
InChIInChI=1S/C15H21NOS/c1-2-17-14-11-7-6-10-13(14)15(18)16-12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,16,18)
InChIKeyRZZMKRQTMVAWJV-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.68
Rot. Bonds4

About N-cyclohexyl-2-ethoxybenzenecarbothioamide

N-cyclohexyl-2-ethoxybenzenecarbothioamide (PubChem CID 2980204) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is N-cyclohexyl-2-ethoxybenzenecarbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-2-ethoxybenzenecarbothioamide
PubChem CID2980204
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC NameN-cyclohexyl-2-ethoxybenzenecarbothioamide
SMILESCCOc1ccccc1C(=S)NC1CCCCC1
InChIInChI=1S/C15H21NOS/c1-2-17-14-11-7-6-10-13(14)15(18)16-12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,16,18)
InChIKeyRZZMKRQTMVAWJV-UHFFFAOYSA-N
XLogP3.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
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-cyclohexyl-2-ethoxybenzenecarbothioamide?
The IUPAC name of N-cyclohexyl-2-ethoxybenzenecarbothioamide (CID 2980204) is N-cyclohexyl-2-ethoxybenzenecarbothioamide.
What is the SMILES notation for N-cyclohexyl-2-ethoxybenzenecarbothioamide?
The canonical SMILES for N-cyclohexyl-2-ethoxybenzenecarbothioamide is CCOc1ccccc1C(=S)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-ethoxybenzenecarbothioamide?
The InChIKey is RZZMKRQTMVAWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-2-17-14-11-7-6-10-13(14)15(18)16-12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,16,18).
What are the key properties of N-cyclohexyl-2-ethoxybenzenecarbothioamide?
N-cyclohexyl-2-ethoxybenzenecarbothioamide has a molecular weight of 263.41 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-ethoxybenzenecarbothioamide is sourced from PubChem (CID 2980204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).