1-cycloheptyl-3-(4-ethoxyphenyl)thiourea

C16H24N2OS — CID 8627943

IUPAC1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NC2CCCCCC2)cc1
InChIInChI=1S/C16H24N2OS/c1-2-19-15-11-9-14(10-12-15)18-16(20)17-13-7-5-3-4-6-8-13/h9-13H,2-8H2,1H3,(H2,17,18,20)
InChIKeyNJOFRGATPYIKOT-UHFFFAOYSA-N
MW292.45 g/mol
LogP4.09
Rot. Bonds4

About 1-cycloheptyl-3-(4-ethoxyphenyl)thiourea

1-cycloheptyl-3-(4-ethoxyphenyl)thiourea (PubChem CID 8627943) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-cycloheptyl-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
PubChem CID8627943
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NC2CCCCCC2)cc1
InChIInChI=1S/C16H24N2OS/c1-2-19-15-11-9-14(10-12-15)18-16(20)17-13-7-5-3-4-6-8-13/h9-13H,2-8H2,1H3,(H2,17,18,20)
InChIKeyNJOFRGATPYIKOT-UHFFFAOYSA-N
XLogP4.09
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 7941815
2-(cyclohexylamino)-N-(4-ethoxyphenyl)-2-sulfanylideneacetamide
CID 2975664
1,3-bis(4-ethoxyphenyl)thiourea;dicyclohexylalumane
CID 173293068
1-cyclopentyl-3-(4-prop-2-enoxyphenyl)thiourea
CID 100582894
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
1-cyclopropyl-3-(4-ethoxyphenyl)urea
CID 17264486
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
CID 87125510
CID 87125510
1-cycloheptyl-3-phenylthiourea
CID 4085620

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-cycloheptyl-3-(4-ethoxyphenyl)thiourea (CID 8627943) is 1-cycloheptyl-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-cycloheptyl-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-cycloheptyl-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)NC2CCCCCC2)cc1.
What is the InChIKey of 1-cycloheptyl-3-(4-ethoxyphenyl)thiourea?
The InChIKey is NJOFRGATPYIKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-2-19-15-11-9-14(10-12-15)18-16(20)17-13-7-5-3-4-6-8-13/h9-13H,2-8H2,1H3,(H2,17,18,20).
What are the key properties of 1-cycloheptyl-3-(4-ethoxyphenyl)thiourea?
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea has a molecular weight of 292.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 8627943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).