2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide

C17H24N2O3S — CID 8544018

IUPAC2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccc(OC[C@@H]2CCCO2)cc1
InChIInChI=1S/C17H24N2O3S/c1-17(2,3)15(20)19-16(23)18-12-6-8-13(9-7-12)22-11-14-5-4-10-21-14/h6-9,14H,4-5,10-11H2,1-3H3,(H2,18,19,20,23)/t14-/m0/s1
InChIKeyOIFGTOJCKKUVIS-AWEZNQCLSA-N
MW336.46 g/mol
LogP3.10
Rot. Bonds4

About 2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide

2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide (PubChem CID 8544018) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide
PubChem CID8544018
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccc(OC[C@@H]2CCCO2)cc1
InChIInChI=1S/C17H24N2O3S/c1-17(2,3)15(20)19-16(23)18-12-6-8-13(9-7-12)22-11-14-5-4-10-21-14/h6-9,14H,4-5,10-11H2,1-3H3,(H2,18,19,20,23)/t14-/m0/s1
InChIKeyOIFGTOJCKKUVIS-AWEZNQCLSA-N
XLogP3.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 4958027
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]pentanamide
CID 8543982
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide
CID 4958081
3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide
CID 4958065
4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958006
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958021
4-butan-2-yloxy-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141640
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
CID 4958052
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
CID 4958001
3-bromo-4-methyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958031

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide (CID 8544018) is 2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide is CC(C)(C)C(=O)NC(=S)Nc1ccc(OC[C@@H]2CCCO2)cc1.
What is the InChIKey of 2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide?
The InChIKey is OIFGTOJCKKUVIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-17(2,3)15(20)19-16(23)18-12-6-8-13(9-7-12)22-11-14-5-4-10-21-14/h6-9,14H,4-5,10-11H2,1-3H3,(H2,18,19,20,23)/t14-/m0/s1.
What are the key properties of 2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide?
2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide has a molecular weight of 336.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 8544018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).