8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

C25H29F2N3OS — CID 3491359

IUPAC8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESCc1ccc(F)c(C(=O)N2CCC3(CC2)CCN(C(=S)NC(C)c2ccccc2)C3)c1F
InChIInChI=1S/C25H29F2N3OS/c1-17-8-9-20(26)21(22(17)27)23(31)29-13-10-25(11-14-29)12-15-30(16-25)24(32)28-18(2)19-6-4-3-5-7-19/h3-9,18H,10-16H2,1-2H3,(H,28,32)
InChIKeyCVIPECXKEBRPTH-UHFFFAOYSA-N
MW457.59 g/mol
LogP4.84
Rot. Bonds3

About 8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 3491359) has the molecular formula C25H29F2N3OS and a molecular weight of 457.59 g/mol. Its IUPAC name is 8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

Compound Name8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
PubChem CID3491359
Molecular FormulaC25H29F2N3OS
Molecular Weight457.59 g/mol
Exact Mass457.20
IUPAC Name8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESCc1ccc(F)c(C(=O)N2CCC3(CC2)CCN(C(=S)NC(C)c2ccccc2)C3)c1F
InChIInChI=1S/C25H29F2N3OS/c1-17-8-9-20(26)21(22(17)27)23(31)29-13-10-25(11-14-29)12-15-30(16-25)24(32)28-18(2)19-6-4-3-5-7-19/h3-9,18H,10-16H2,1-2H3,(H,28,32)
InChIKeyCVIPECXKEBRPTH-UHFFFAOYSA-N
XLogP4.84
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The IUPAC name of 8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 3491359) is 8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.
What is the SMILES notation for 8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The canonical SMILES for 8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is Cc1ccc(F)c(C(=O)N2CCC3(CC2)CCN(C(=S)NC(C)c2ccccc2)C3)c1F.
What is the InChIKey of 8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The InChIKey is CVIPECXKEBRPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3OS/c1-17-8-9-20(26)21(22(17)27)23(31)29-13-10-25(11-14-29)12-15-30(16-25)24(32)28-18(2)19-6-4-3-5-7-19/h3-9,18H,10-16H2,1-2H3,(H,28,32).
What are the key properties of 8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 457.59 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluoro-3-methylbenzoyl)-N-(1-phenylethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 3491359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).