1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea

C16H21N5O3S — CID 4563135

IUPAC1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea
SMILESO=[N+]([O-])c1ccccc1C=CC=NNC(=S)NCCN1CCOCC1
InChIInChI=1S/C16H21N5O3S/c22-21(23)15-6-2-1-4-14(15)5-3-7-18-19-16(25)17-8-9-20-10-12-24-13-11-20/h1-7H,8-13H2,(H2,17,19,25)
InChIKeyUVQHMBCAHRUZBR-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.39
Rot. Bonds7

About 1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea

1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea (PubChem CID 4563135) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea
PubChem CID4563135
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea
SMILESO=[N+]([O-])c1ccccc1C=CC=NNC(=S)NCCN1CCOCC1
InChIInChI=1S/C16H21N5O3S/c22-21(23)15-6-2-1-4-14(15)5-3-7-18-19-16(25)17-8-9-20-10-12-24-13-11-20/h1-7H,8-13H2,(H2,17,19,25)
InChIKeyUVQHMBCAHRUZBR-UHFFFAOYSA-N
XLogP1.39
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6598222
1-[(2-iodophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2402954
N-(3-morpholin-4-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide
CID 78784079
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135433240
1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 136786856
1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea
CID 6797295
N-(3-morpholin-4-ylpropyl)-1-(2-nitrophenyl)methanimine
CID 25268897
1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508506
1-(2-morpholin-4-ylethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 7934135
1-(2-morpholin-4-ylethyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 7934173
1-[(E)-(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 6902586
1-[(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2364737

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea (CID 4563135) is 1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea is O=[N+]([O-])c1ccccc1C=CC=NNC(=S)NCCN1CCOCC1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea?
The InChIKey is UVQHMBCAHRUZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c22-21(23)15-6-2-1-4-14(15)5-3-7-18-19-16(25)17-8-9-20-10-12-24-13-11-20/h1-7H,8-13H2,(H2,17,19,25).
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea?
1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea has a molecular weight of 363.44 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea is sourced from PubChem (CID 4563135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).