1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea

C14H18N4O3S — CID 9217000

IUPAC1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea
SMILESCOCCNC(=S)N/N=C(/C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H18N4O3S/c1-9(17-18-14(22)15-5-6-20-2)10-3-4-12-11(7-10)16-13(19)8-21-12/h3-4,7H,5-6,8H2,1-2H3,(H,16,19)(H2,15,18,22)/b17-9-
InChIKeyTVHQMPSUBOZADL-MFOYZWKCSA-N
MW322.39 g/mol
LogP0.85
Rot. Bonds5

About 1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea

1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea (PubChem CID 9217000) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea
PubChem CID9217000
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea
SMILESCOCCNC(=S)N/N=C(/C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H18N4O3S/c1-9(17-18-14(22)15-5-6-20-2)10-3-4-12-11(7-10)16-13(19)8-21-12/h3-4,7H,5-6,8H2,1-2H3,(H,16,19)(H2,15,18,22)/b17-9-
InChIKeyTVHQMPSUBOZADL-MFOYZWKCSA-N
XLogP0.85
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]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

N-(2-methoxyethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 83274535
methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate
CID 9211787
6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 45286055
2,5-dichloro-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzamide
CID 9233411
2-anilino-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9035563
N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]pyridine-3-carboxamide
CID 9211562
2-(3-methoxyanilino)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9039455
2-(4-methylanilino)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9035669
6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 9211664
2-(4-cyanophenoxy)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9217788
6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 9211607
5-(4-fluorophenyl)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiophene-2-carboxamide
CID 9298327

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea (CID 9217000) is 1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea is COCCNC(=S)N/N=C(/C)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea?
The InChIKey is TVHQMPSUBOZADL-MFOYZWKCSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-9(17-18-14(22)15-5-6-20-2)10-3-4-12-11(7-10)16-13(19)8-21-12/h3-4,7H,5-6,8H2,1-2H3,(H,16,19)(H2,15,18,22)/b17-9-.
What are the key properties of 1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea?
1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea has a molecular weight of 322.39 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea is sourced from PubChem (CID 9217000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).