4-cycloheptyloxy-2-methylbenzenecarbothioamide

C15H21NOS — CID 81277562

IUPAC4-cycloheptyloxy-2-methylbenzenecarbothioamide
SMILESCc1cc(OC2CCCCCC2)ccc1C(N)=S
InChIInChI=1S/C15H21NOS/c1-11-10-13(8-9-14(11)15(16)18)17-12-6-4-2-3-5-7-12/h8-10,12H,2-7H2,1H3,(H2,16,18)
InChIKeyZOAZEMMPIPQSAE-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.73
Rot. Bonds3

About 4-cycloheptyloxy-2-methylbenzenecarbothioamide

4-cycloheptyloxy-2-methylbenzenecarbothioamide (PubChem CID 81277562) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 4-cycloheptyloxy-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-cycloheptyloxy-2-methylbenzenecarbothioamide
PubChem CID81277562
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name4-cycloheptyloxy-2-methylbenzenecarbothioamide
SMILESCc1cc(OC2CCCCCC2)ccc1C(N)=S
InChIInChI=1S/C15H21NOS/c1-11-10-13(8-9-14(11)15(16)18)17-12-6-4-2-3-5-7-12/h8-10,12H,2-7H2,1H3,(H2,16,18)
InChIKeyZOAZEMMPIPQSAE-UHFFFAOYSA-N
XLogP3.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cycloheptyloxy-2-methylbenzenecarbothioamide?
The IUPAC name of 4-cycloheptyloxy-2-methylbenzenecarbothioamide (CID 81277562) is 4-cycloheptyloxy-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-cycloheptyloxy-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-cycloheptyloxy-2-methylbenzenecarbothioamide is Cc1cc(OC2CCCCCC2)ccc1C(N)=S.
What is the InChIKey of 4-cycloheptyloxy-2-methylbenzenecarbothioamide?
The InChIKey is ZOAZEMMPIPQSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-11-10-13(8-9-14(11)15(16)18)17-12-6-4-2-3-5-7-12/h8-10,12H,2-7H2,1H3,(H2,16,18).
What are the key properties of 4-cycloheptyloxy-2-methylbenzenecarbothioamide?
4-cycloheptyloxy-2-methylbenzenecarbothioamide has a molecular weight of 263.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptyloxy-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81277562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).