3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide

C21H30N2O3S — CID 4958065

IUPAC3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H30N2O3S/c24-20(13-8-16-5-2-1-3-6-16)23-21(27)22-17-9-11-18(12-10-17)26-15-19-7-4-14-25-19/h9-12,16,19H,1-8,13-15H2,(H2,22,23,24,27)
InChIKeyXDDVMDCHPOXOBQ-UHFFFAOYSA-N
MW390.55 g/mol
LogP4.42
Rot. Bonds7

About 3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide

3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide (PubChem CID 4958065) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide
PubChem CID4958065
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H30N2O3S/c24-20(13-8-16-5-2-1-3-6-16)23-21(27)22-17-9-11-18(12-10-17)26-15-19-7-4-14-25-19/h9-12,16,19H,1-8,13-15H2,(H2,22,23,24,27)
InChIKeyXDDVMDCHPOXOBQ-UHFFFAOYSA-N
XLogP4.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.42
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-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]pentanamide
CID 8543982
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide
CID 4958081
ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
CID 4958052
2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide
CID 8544018
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 4958027
3-cyclohexyl-N-[(4-prop-2-enoxyphenyl)carbamothioyl]propanamide
CID 4952642
3-cyclohexyl-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]propanamide
CID 4940830
3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 4934258
4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958006
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-phenylbenzamide
CID 4958001

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide (CID 4958065) is 3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide is O=C(CCC1CCCCC1)NC(=S)Nc1ccc(OCC2CCCO2)cc1.
What is the InChIKey of 3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide?
The InChIKey is XDDVMDCHPOXOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c24-20(13-8-16-5-2-1-3-6-16)23-21(27)22-17-9-11-18(12-10-17)26-15-19-7-4-14-25-19/h9-12,16,19H,1-8,13-15H2,(H2,22,23,24,27).
What are the key properties of 3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide?
3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide has a molecular weight of 390.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 4958065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).