N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide

C21H33N3O4S — CID 7120300

IUPACN-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide
SMILESCCOc1cc(NC(=S)NC[C@H]2CCCO2)c(OCC)cc1NC(=O)CC(C)C
InChIInChI=1S/C21H33N3O4S/c1-5-26-18-12-17(24-21(29)22-13-15-8-7-9-28-15)19(27-6-2)11-16(18)23-20(25)10-14(3)4/h11-12,14-15H,5-10,13H2,1-4H3,(H,23,25)(H2,22,24,29)/t15-/m1/s1
InChIKeyYRFVEONRPKUAIU-OAHLLOKOSA-N
MW423.58 g/mol
LogP3.93
Rot. Bonds10

About N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide

N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide (PubChem CID 7120300) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide
PubChem CID7120300
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC NameN-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide
SMILESCCOc1cc(NC(=S)NC[C@H]2CCCO2)c(OCC)cc1NC(=O)CC(C)C
InChIInChI=1S/C21H33N3O4S/c1-5-26-18-12-17(24-21(29)22-13-15-8-7-9-28-15)19(27-6-2)11-16(18)23-20(25)10-14(3)4/h11-12,14-15H,5-10,13H2,1-4H3,(H,23,25)(H2,22,24,29)/t15-/m1/s1
InChIKeyYRFVEONRPKUAIU-OAHLLOKOSA-N
XLogP3.93
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.93
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]acetamide
CID 1172906
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
3-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 3509797
3-methyl-N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]butanamide
CID 94621924
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
1-(2-ethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47195849
1-[[(3R)-3-hydroxybutanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27459483
1-[[(3R)-3-hydroxybutanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27459491
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234
3-methyl-N-[4-(oxolan-2-ylmethylamino)phenyl]butanamide
CID 112981162
3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide
CID 136822445

Frequently Asked Questions

What is the IUPAC name of N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide (CID 7120300) is N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide is CCOc1cc(NC(=S)NC[C@H]2CCCO2)c(OCC)cc1NC(=O)CC(C)C.
What is the InChIKey of N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide?
The InChIKey is YRFVEONRPKUAIU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-5-26-18-12-17(24-21(29)22-13-15-8-7-9-28-15)19(27-6-2)11-16(18)23-20(25)10-14(3)4/h11-12,14-15H,5-10,13H2,1-4H3,(H,23,25)(H2,22,24,29)/t15-/m1/s1.
What are the key properties of N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide?
N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide has a molecular weight of 423.58 g/mol, XLogP of 3.93, 10 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]-3-methylbutanamide is sourced from PubChem (CID 7120300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).