N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide

C16H20N2O3S — CID 4958027

IUPACN-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(OCC2CCCO2)cc1)C1CC1
InChIInChI=1S/C16H20N2O3S/c19-15(11-3-4-11)18-16(22)17-12-5-7-13(8-6-12)21-10-14-2-1-9-20-14/h5-8,11,14H,1-4,9-10H2,(H2,17,18,19,22)
InChIKeyDWDFYUNZHTYHIQ-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.47
Rot. Bonds5

About N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide

N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide (PubChem CID 4958027) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
PubChem CID4958027
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC NameN-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(OCC2CCCO2)cc1)C1CC1
InChIInChI=1S/C16H20N2O3S/c19-15(11-3-4-11)18-16(22)17-12-5-7-13(8-6-12)21-10-14-2-1-9-20-14/h5-8,11,14H,1-4,9-10H2,(H2,17,18,19,22)
InChIKeyDWDFYUNZHTYHIQ-UHFFFAOYSA-N
XLogP2.47
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.47
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]cyclobutanecarboxamide
CID 47251152
2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide
CID 8544018
N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]pentanamide
CID 8543982
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958006
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide
CID 4958065
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
CID 4958001
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide
CID 4958081
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
ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
CID 4958052

Frequently Asked Questions

What is the IUPAC name of N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide (CID 4958027) is N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide is O=C(NC(=S)Nc1ccc(OCC2CCCO2)cc1)C1CC1.
What is the InChIKey of N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide?
The InChIKey is DWDFYUNZHTYHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c19-15(11-3-4-11)18-16(22)17-12-5-7-13(8-6-12)21-10-14-2-1-9-20-14/h5-8,11,14H,1-4,9-10H2,(H2,17,18,19,22).
What are the key properties of N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide?
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide has a molecular weight of 320.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide is sourced from PubChem (CID 4958027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).