N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide

C18H26N2O3S — CID 8714560

IUPACN-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C18H26N2O3S/c1-2-3-4-11-22-15-9-7-14(8-10-15)17(21)20-18(24)19-13-16-6-5-12-23-16/h7-10,16H,2-6,11-13H2,1H3,(H2,19,20,21,24)/t16-/m1/s1
InChIKeyYSGFCAGVHSLDMI-MRXNPFEDSA-N
MW350.48 g/mol
LogP3.04
Rot. Bonds8

About N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide

N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide (PubChem CID 8714560) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide
PubChem CID8714560
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameN-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C18H26N2O3S/c1-2-3-4-11-22-15-9-7-14(8-10-15)17(21)20-18(24)19-13-16-6-5-12-23-16/h7-10,16H,2-6,11-13H2,1H3,(H2,19,20,21,24)/t16-/m1/s1
InChIKeyYSGFCAGVHSLDMI-MRXNPFEDSA-N
XLogP3.04
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4957060
4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4956054
4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 2947452
2-[(4-heptoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4950696
N-(ethylcarbamothioyl)-4-hexoxybenzamide
CID 4934176
4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 2850672
4-(2-ethoxyethoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 41229837
4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836443
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17161319
2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4957114
2-(4-butoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54820456

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide?
The IUPAC name of N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide (CID 8714560) is N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide?
The canonical SMILES for N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)NC(=S)NC[C@H]2CCCO2)cc1.
What is the InChIKey of N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide?
The InChIKey is YSGFCAGVHSLDMI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-2-3-4-11-22-15-9-7-14(8-10-15)17(21)20-18(24)19-13-16-6-5-12-23-16/h7-10,16H,2-6,11-13H2,1H3,(H2,19,20,21,24)/t16-/m1/s1.
What are the key properties of N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide?
N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide has a molecular weight of 350.48 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide is sourced from PubChem (CID 8714560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).