1-(cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea

C15H21N3OS — CID 4041868

IUPAC1-(cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NN=C2CCCCCC2)c1
InChIInChI=1S/C15H21N3OS/c1-19-14-10-6-9-13(11-14)16-15(20)18-17-12-7-4-2-3-5-8-12/h6,9-11H,2-5,7-8H2,1H3,(H2,16,18,20)
InChIKeyORHOIHIYLKHOID-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.69
Rot. Bonds3

About 1-(cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea

1-(cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea (PubChem CID 4041868) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea
PubChem CID4041868
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-(cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NN=C2CCCCCC2)c1
InChIInChI=1S/C15H21N3OS/c1-19-14-10-6-9-13(11-14)16-15(20)18-17-12-7-4-2-3-5-8-12/h6,9-11H,2-5,7-8H2,1H3,(H2,16,18,20)
InChIKeyORHOIHIYLKHOID-UHFFFAOYSA-N
XLogP3.69
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-(cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea (CID 4041868) is 1-(cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-(cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NN=C2CCCCCC2)c1.
What is the InChIKey of 1-(cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea?
The InChIKey is ORHOIHIYLKHOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-19-14-10-6-9-13(11-14)16-15(20)18-17-12-7-4-2-3-5-8-12/h6,9-11H,2-5,7-8H2,1H3,(H2,16,18,20).
What are the key properties of 1-(cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea?
1-(cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea has a molecular weight of 291.42 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 4041868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).