1-(2-methoxyethyl)-3-[(4-phenylcyclohexylidene)amino]thiourea

C16H23N3OS — CID 4661929

IUPAC1-(2-methoxyethyl)-3-[(4-phenylcyclohexylidene)amino]thiourea
SMILESCOCCNC(=S)NN=C1CCC(c2ccccc2)CC1
InChIInChI=1S/C16H23N3OS/c1-20-12-11-17-16(21)19-18-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H2,17,19,21)/b18-15-
InChIKeyDDXOULSPHPNOTE-SDXDJHTJSA-N
MW305.45 g/mol
LogP2.81
Rot. Bonds5

About 1-(2-methoxyethyl)-3-[(4-phenylcyclohexylidene)amino]thiourea

1-(2-methoxyethyl)-3-[(4-phenylcyclohexylidene)amino]thiourea (PubChem CID 4661929) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(4-phenylcyclohexylidene)amino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(4-phenylcyclohexylidene)amino]thiourea
PubChem CID4661929
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name1-(2-methoxyethyl)-3-[(4-phenylcyclohexylidene)amino]thiourea
SMILESCOCCNC(=S)NN=C1CCC(c2ccccc2)CC1
InChIInChI=1S/C16H23N3OS/c1-20-12-11-17-16(21)19-18-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H2,17,19,21)/b18-15-
InChIKeyDDXOULSPHPNOTE-SDXDJHTJSA-N
XLogP2.81
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(4-phenylcyclohexylidene)amino]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(4-phenylcyclohexylidene)amino]thiourea (CID 4661929) is 1-(2-methoxyethyl)-3-[(4-phenylcyclohexylidene)amino]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(4-phenylcyclohexylidene)amino]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(4-phenylcyclohexylidene)amino]thiourea is COCCNC(=S)NN=C1CCC(c2ccccc2)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(4-phenylcyclohexylidene)amino]thiourea?
The InChIKey is DDXOULSPHPNOTE-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-20-12-11-17-16(21)19-18-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H2,17,19,21)/b18-15-.
What are the key properties of 1-(2-methoxyethyl)-3-[(4-phenylcyclohexylidene)amino]thiourea?
1-(2-methoxyethyl)-3-[(4-phenylcyclohexylidene)amino]thiourea has a molecular weight of 305.45 g/mol, XLogP of 2.81, 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-[(4-phenylcyclohexylidene)amino]thiourea is sourced from PubChem (CID 4661929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).