4-(cycloheptyloxymethyl)benzenecarbothioamide

C15H21NOS — CID 61071587

IUPAC4-(cycloheptyloxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(COC2CCCCCC2)cc1
InChIInChI=1S/C15H21NOS/c16-15(18)13-9-7-12(8-10-13)11-17-14-5-3-1-2-4-6-14/h7-10,14H,1-6,11H2,(H2,16,18)
InChIKeyAYBAYKGGNVDVEJ-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.56
Rot. Bonds4

About 4-(cycloheptyloxymethyl)benzenecarbothioamide

4-(cycloheptyloxymethyl)benzenecarbothioamide (PubChem CID 61071587) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 4-(cycloheptyloxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(cycloheptyloxymethyl)benzenecarbothioamide
PubChem CID61071587
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name4-(cycloheptyloxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(COC2CCCCCC2)cc1
InChIInChI=1S/C15H21NOS/c16-15(18)13-9-7-12(8-10-13)11-17-14-5-3-1-2-4-6-14/h7-10,14H,1-6,11H2,(H2,16,18)
InChIKeyAYBAYKGGNVDVEJ-UHFFFAOYSA-N
XLogP3.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(cycloheptyloxymethyl)phenyl]methanamine
CID 61069356
5-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 65344143
4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 106789100
4-(cyclohexyloxymethyl)benzenethiol
CID 91656879
[[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea
CID 168534487
4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 43128226
[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methanol
CID 126675322
2-[[4-(cyclohexyloxymethyl)phenyl]methylideneamino]guanidine
CID 168590874
2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide
CID 63290600
[4-(cycloheptyloxymethyl)phenyl]-trimethylsilane
CID 103438663
azane;cyclopentyloxymethylbenzene
CID 69411306
4-(aminomethyl)-N-[4-(cyclopentyloxymethyl)phenyl]benzamide
CID 119330109

Frequently Asked Questions

What is the IUPAC name of 4-(cycloheptyloxymethyl)benzenecarbothioamide?
The IUPAC name of 4-(cycloheptyloxymethyl)benzenecarbothioamide (CID 61071587) is 4-(cycloheptyloxymethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(cycloheptyloxymethyl)benzenecarbothioamide?
The canonical SMILES for 4-(cycloheptyloxymethyl)benzenecarbothioamide is NC(=S)c1ccc(COC2CCCCCC2)cc1.
What is the InChIKey of 4-(cycloheptyloxymethyl)benzenecarbothioamide?
The InChIKey is AYBAYKGGNVDVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c16-15(18)13-9-7-12(8-10-13)11-17-14-5-3-1-2-4-6-14/h7-10,14H,1-6,11H2,(H2,16,18).
What are the key properties of 4-(cycloheptyloxymethyl)benzenecarbothioamide?
4-(cycloheptyloxymethyl)benzenecarbothioamide has a molecular weight of 263.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptyloxymethyl)benzenecarbothioamide is sourced from PubChem (CID 61071587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).