1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea

C12H17N3OS — CID 6038171

IUPAC1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
SMILESCOCCNC(=S)N/N=C(/C)c1ccccc1
InChIInChI=1S/C12H17N3OS/c1-10(11-6-4-3-5-7-11)14-15-12(17)13-8-9-16-2/h3-7H,8-9H2,1-2H3,(H2,13,15,17)/b14-10-
InChIKeyUWPSZPWBFCHFRU-UVTDQMKNSA-N
MW251.36 g/mol
LogP1.52
Rot. Bonds5

About 1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea

1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea (PubChem CID 6038171) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
PubChem CID6038171
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
SMILESCOCCNC(=S)N/N=C(/C)c1ccccc1
InChIInChI=1S/C12H17N3OS/c1-10(11-6-4-3-5-7-11)14-15-12(17)13-8-9-16-2/h3-7H,8-9H2,1-2H3,(H2,13,15,17)/b14-10-
InChIKeyUWPSZPWBFCHFRU-UVTDQMKNSA-N
XLogP1.52
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenylethylideneamino]thiourea with MolForge

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Related Compounds

1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea
CID 3385289
methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate
CID 9350356
1-(2-methoxyethyl)-3-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]thiourea
CID 7934521
1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea
CID 13436345
1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
CID 3005018
1-chloro-3-[(E)-1-phenylethylideneamino]thiourea
CID 119086903
1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea
CID 7934514
1-(2-morpholin-4-ylethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 7934135
1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea
CID 135571744
1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 7933855
1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea
CID 9217000
(1-phenylethylideneamino)thiourea
CID 912962

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea (CID 6038171) is 1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea is COCCNC(=S)N/N=C(/C)c1ccccc1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea?
The InChIKey is UWPSZPWBFCHFRU-UVTDQMKNSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-10(11-6-4-3-5-7-11)14-15-12(17)13-8-9-16-2/h3-7H,8-9H2,1-2H3,(H2,13,15,17)/b14-10-.
What are the key properties of 1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea?
1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea has a molecular weight of 251.36 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea is sourced from PubChem (CID 6038171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).