(2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

C19H26N4OS — CID 93145823

IUPAC(2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESC[C@@H]1NC2(CCN(C(=S)NC3CC3)CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H26N4OS/c1-14-17(24)23(13-15-5-3-2-4-6-15)19(21-14)9-11-22(12-10-19)18(25)20-16-7-8-16/h2-6,14,16,21H,7-13H2,1H3,(H,20,25)/t14-/m0/s1
InChIKeyHGSCLQILDRGZDN-AWEZNQCLSA-N
MW358.51 g/mol
LogP1.84
Rot. Bonds3

About (2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

(2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 93145823) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is (2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name(2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID93145823
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name(2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESC[C@@H]1NC2(CCN(C(=S)NC3CC3)CC2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H26N4OS/c1-14-17(24)23(13-15-5-3-2-4-6-15)19(21-14)9-11-22(12-10-19)18(25)20-16-7-8-16/h2-6,14,16,21H,7-13H2,1H3,(H,20,25)/t14-/m0/s1
InChIKeyHGSCLQILDRGZDN-AWEZNQCLSA-N
XLogP1.84
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(2-fluorobenzoyl)-4-[(4-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823164
4-benzyl-N-cyclopropylpiperazine-1-carbothioamide
CID 7942209
4-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42843935
(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145891
8-benzoyl-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823935
2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
CID 87595185
N-cyclopropyl-4,4-dimethylpiperidine-1-carbothioamide
CID 115605781
(2R)-4-benzyl-2-methyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145886
(2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165685
4-(1,3-benzodioxol-5-ylmethyl)-8-(furan-2-carbonyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 83273209
(2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146165
(2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146124

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of (2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (CID 93145823) is (2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for (2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for (2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is C[C@@H]1NC2(CCN(C(=S)NC3CC3)CC2)N(Cc2ccccc2)C1=O.
What is the InChIKey of (2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is HGSCLQILDRGZDN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-14-17(24)23(13-15-5-3-2-4-6-15)19(21-14)9-11-22(12-10-19)18(25)20-16-7-8-16/h2-6,14,16,21H,7-13H2,1H3,(H,20,25)/t14-/m0/s1.
What are the key properties of (2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
(2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 358.51 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 93145823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).