N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide

C18H27N3O4S — CID 1172906

IUPACN-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide
SMILESCCOc1cc(NC(=S)NC[C@H]2CCCO2)c(OCC)cc1NC(C)=O
InChIInChI=1S/C18H27N3O4S/c1-4-23-16-10-15(17(24-5-2)9-14(16)20-12(3)22)21-18(26)19-11-13-7-6-8-25-13/h9-10,13H,4-8,11H2,1-3H3,(H,20,22)(H2,19,21,26)/t13-/m1/s1
InChIKeyCDFZZXAUMLSEOW-CYBMUJFWSA-N
MW381.50 g/mol
LogP2.91
Rot. Bonds8

About N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide

N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide (PubChem CID 1172906) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide
PubChem CID1172906
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC NameN-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide
SMILESCCOc1cc(NC(=S)NC[C@H]2CCCO2)c(OCC)cc1NC(C)=O
InChIInChI=1S/C18H27N3O4S/c1-4-23-16-10-15(17(24-5-2)9-14(16)20-12(3)22)21-18(26)19-11-13-7-6-8-25-13/h9-10,13H,4-8,11H2,1-3H3,(H,20,22)(H2,19,21,26)/t13-/m1/s1
InChIKeyCDFZZXAUMLSEOW-CYBMUJFWSA-N
XLogP2.91
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide
CID 7120300
2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide
CID 5174587
1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 27000622
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
N-[2-ethoxy-5-(oxolan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 6458754
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
1-(2-ethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47195849
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234
3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide
CID 136822445
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9217918
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811

Frequently Asked Questions

What is the IUPAC name of N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide (CID 1172906) is N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide is CCOc1cc(NC(=S)NC[C@H]2CCCO2)c(OCC)cc1NC(C)=O.
What is the InChIKey of N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide?
The InChIKey is CDFZZXAUMLSEOW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-4-23-16-10-15(17(24-5-2)9-14(16)20-12(3)22)21-18(26)19-11-13-7-6-8-25-13/h9-10,13H,4-8,11H2,1-3H3,(H,20,22)(H2,19,21,26)/t13-/m1/s1.
What are the key properties of N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide?
N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide has a molecular weight of 381.50 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 1172906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).