1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea

C20H31N3O2S — CID 110339920

IUPAC1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
SMILESCCCCOc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1OCC
InChIInChI=1S/C20H31N3O2S/c1-3-5-13-25-18-12-11-16(14-19(18)24-4-2)15-21-23-20(26)22-17-9-7-6-8-10-17/h11-12,14-15,17H,3-10,13H2,1-2H3,(H2,22,23,26)/b21-15+
InChIKeyYDCWYQSNMWOTIO-RCCKNPSSSA-N
MW377.55 g/mol
LogP4.39
Rot. Bonds9

About 1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea

1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea (PubChem CID 110339920) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
PubChem CID110339920
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
SMILESCCCCOc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1OCC
InChIInChI=1S/C20H31N3O2S/c1-3-5-13-25-18-12-11-16(14-19(18)24-4-2)15-21-23-20(26)22-17-9-7-6-8-10-17/h11-12,14-15,17H,3-10,13H2,1-2H3,(H2,22,23,26)/b21-15+
InChIKeyYDCWYQSNMWOTIO-RCCKNPSSSA-N
XLogP4.39
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
CID 112538617
1-cyclohexyl-3-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 112538633
1-cyclohexyl-3-[(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 19169990
1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 98228966
1-cyclohexyl-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]thiourea
CID 4216944
1-cyclohexyl-3-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 7933914
1-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea
CID 92844135
1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-cyclohexylthiourea
CID 45055337
N-cyclopentyl-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]oxamide
CID 21211563
1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 717820
1-cyclohexyl-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 5397037
1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110534785

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea?
The IUPAC name of 1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea (CID 110339920) is 1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea is CCCCOc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1OCC.
What is the InChIKey of 1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea?
The InChIKey is YDCWYQSNMWOTIO-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-3-5-13-25-18-12-11-16(14-19(18)24-4-2)15-21-23-20(26)22-17-9-7-6-8-10-17/h11-12,14-15,17H,3-10,13H2,1-2H3,(H2,22,23,26)/b21-15+.
What are the key properties of 1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea?
1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea has a molecular weight of 377.55 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea is sourced from PubChem (CID 110339920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).