1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea

C17H26N4O3S2 — CID 9409892

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea
SMILESCCCNS(=O)(=O)c1ccc(/C(C)=N\NC(=S)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C17H26N4O3S2/c1-3-10-19-26(22,23)16-8-6-14(7-9-16)13(2)20-21-17(25)18-12-15-5-4-11-24-15/h6-9,15,19H,3-5,10-12H2,1-2H3,(H2,18,21,25)/b20-13-/t15-/m0/s1
InChIKeyLIDFUAZSBCYNCY-HYTQYMIGSA-N
MW398.55 g/mol
LogP1.74
Rot. Bonds8

About 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea

1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea (PubChem CID 9409892) has the molecular formula C17H26N4O3S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea
PubChem CID9409892
Molecular FormulaC17H26N4O3S2
Molecular Weight398.55 g/mol
Exact Mass398.14
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea
SMILESCCCNS(=O)(=O)c1ccc(/C(C)=N\NC(=S)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C17H26N4O3S2/c1-3-10-19-26(22,23)16-8-6-14(7-9-16)13(2)20-21-17(25)18-12-15-5-4-11-24-15/h6-9,15,19H,3-5,10-12H2,1-2H3,(H2,18,21,25)/b20-13-/t15-/m0/s1
InChIKeyLIDFUAZSBCYNCY-HYTQYMIGSA-N
XLogP1.74
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate
CID 9409970
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
N-(oxolan-2-ylmethyl)-2-[4-(propylsulfamoyl)phenoxy]acetamide
CID 2955531
1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5041687
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634
1-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135571796
diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium
CID 135571795
1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18231112
1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 29227247
N-(2-acetamidoethyl)-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 41129794

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea (CID 9409892) is 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea is CCCNS(=O)(=O)c1ccc(/C(C)=N\NC(=S)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea?
The InChIKey is LIDFUAZSBCYNCY-HYTQYMIGSA-N. The full InChI is InChI=1S/C17H26N4O3S2/c1-3-10-19-26(22,23)16-8-6-14(7-9-16)13(2)20-21-17(25)18-12-15-5-4-11-24-15/h6-9,15,19H,3-5,10-12H2,1-2H3,(H2,18,21,25)/b20-13-/t15-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea?
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea has a molecular weight of 398.55 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 9409892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).