(4-tert-butylcyclohexyl)-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]methanone

C22H31ClN2OS — CID 2481706

IUPAC(4-tert-butylcyclohexyl)-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]methanone
SMILESCc1ccc(/N=C2\SCCCN2C(=O)C2CCC(C(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C22H31ClN2OS/c1-15-6-11-18(14-19(15)23)24-21-25(12-5-13-27-21)20(26)16-7-9-17(10-8-16)22(2,3)4/h6,11,14,16-17H,5,7-10,12-13H2,1-4H3/b24-21-
InChIKeyQKSCDQFZRHTCLX-FLFQWRMESA-N
MW407.02 g/mol
LogP6.45
Rot. Bonds2

About (4-tert-butylcyclohexyl)-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]methanone

(4-tert-butylcyclohexyl)-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]methanone (PubChem CID 2481706) has the molecular formula C22H31ClN2OS and a molecular weight of 407.02 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl)-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl)-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]methanone
PubChem CID2481706
Molecular FormulaC22H31ClN2OS
Molecular Weight407.02 g/mol
Exact Mass406.18
IUPAC Name(4-tert-butylcyclohexyl)-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]methanone
SMILESCc1ccc(/N=C2\SCCCN2C(=O)C2CCC(C(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C22H31ClN2OS/c1-15-6-11-18(14-19(15)23)24-21-25(12-5-13-27-21)20(26)16-7-9-17(10-8-16)22(2,3)4/h6,11,14,16-17H,5,7-10,12-13H2,1-4H3/b24-21-
InChIKeyQKSCDQFZRHTCLX-FLFQWRMESA-N
XLogP6.45
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.02
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl)-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]methanone?
The IUPAC name of (4-tert-butylcyclohexyl)-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]methanone (CID 2481706) is (4-tert-butylcyclohexyl)-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]methanone.
What is the SMILES notation for (4-tert-butylcyclohexyl)-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]methanone?
The canonical SMILES for (4-tert-butylcyclohexyl)-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]methanone is Cc1ccc(/N=C2\SCCCN2C(=O)C2CCC(C(C)(C)C)CC2)cc1Cl.
What is the InChIKey of (4-tert-butylcyclohexyl)-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]methanone?
The InChIKey is QKSCDQFZRHTCLX-FLFQWRMESA-N. The full InChI is InChI=1S/C22H31ClN2OS/c1-15-6-11-18(14-19(15)23)24-21-25(12-5-13-27-21)20(26)16-7-9-17(10-8-16)22(2,3)4/h6,11,14,16-17H,5,7-10,12-13H2,1-4H3/b24-21-.
What are the key properties of (4-tert-butylcyclohexyl)-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]methanone?
(4-tert-butylcyclohexyl)-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]methanone has a molecular weight of 407.02 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl)-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]methanone is sourced from PubChem (CID 2481706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).