1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C15H18N4O3S — CID 6598222

IUPAC1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESO=[N+]([O-])c1ccccc1/C=C/C=N\NC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C15H18N4O3S/c20-19(21)14-8-2-1-5-12(14)6-3-9-17-18-15(23)16-11-13-7-4-10-22-13/h1-3,5-6,8-9,13H,4,7,10-11H2,(H2,16,18,23)/b6-3+,17-9-/t13-/m1/s1
InChIKeyNAAPXWDTZKJNLA-OOZHPUMGSA-N
MW334.40 g/mol
LogP2.24
Rot. Bonds6

About 1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 6598222) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID6598222
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESO=[N+]([O-])c1ccccc1/C=C/C=N\NC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C15H18N4O3S/c20-19(21)14-8-2-1-5-12(14)6-3-9-17-18-15(23)16-11-13-7-4-10-22-13/h1-3,5-6,8-9,13H,4,7,10-11H2,(H2,16,18,23)/b6-3+,17-9-/t13-/m1/s1
InChIKeyNAAPXWDTZKJNLA-OOZHPUMGSA-N
XLogP2.24
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea
CID 4563135
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135612617
1-cyclohexyl-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]urea
CID 6904289
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634
2-(2-nitrophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 2874725
1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8618647
1-(4-chloro-3-nitrophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8618650
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5041687
1-[(Z)-(4-anilinophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7602035
(E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 6134033
1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135726700

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 6598222) is 1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is O=[N+]([O-])c1ccccc1/C=C/C=N\NC(=S)NC[C@H]1CCCO1.
What is the InChIKey of 1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is NAAPXWDTZKJNLA-OOZHPUMGSA-N. The full InChI is InChI=1S/C15H18N4O3S/c20-19(21)14-8-2-1-5-12(14)6-3-9-17-18-15(23)16-11-13-7-4-10-22-13/h1-3,5-6,8-9,13H,4,7,10-11H2,(H2,16,18,23)/b6-3+,17-9-/t13-/m1/s1.
What are the key properties of 1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 334.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 6598222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).