5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide

C17H25NOS — CID 107929541

IUPAC5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
SMILESCc1ccc(OC2CC(C)CC(C)(C)C2)c(C(N)=S)c1
InChIInChI=1S/C17H25NOS/c1-11-5-6-15(14(8-11)16(18)20)19-13-7-12(2)9-17(3,4)10-13/h5-6,8,12-13H,7,9-10H2,1-4H3,(H2,18,20)
InChIKeyBHIVQSQADVETOG-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.22
Rot. Bonds3

About 5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide

5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide (PubChem CID 107929541) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
PubChem CID107929541
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
SMILESCc1ccc(OC2CC(C)CC(C)(C)C2)c(C(N)=S)c1
InChIInChI=1S/C17H25NOS/c1-11-5-6-15(14(8-11)16(18)20)19-13-7-12(2)9-17(3,4)10-13/h5-6,8,12-13H,7,9-10H2,1-4H3,(H2,18,20)
InChIKeyBHIVQSQADVETOG-UHFFFAOYSA-N
XLogP4.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.22
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-Ethoxybenzene-1-carbothioamide
CID 2443179
2,3-Dihydro-1-benzofuran-5-carbothioamide
CID 2736118
4-(3-Phenylpropoxy)benzene-1-carbothioamide
CID 3987094
4-Propoxybenzene-1-carbothioamide
CID 3261290
2-Ethoxybenzene-1-carbothioamide
CID 7745241
2-Propoxybenzene-1-carbothioamide
CID 21257479
3-Cyano-4-isobutoxybenzothioamide
CID 11770396
3-(2-Methoxyphenyl)benzenecarbothioamide
CID 39347798
3-(4-Methoxyphenyl)benzenecarbothioamide
CID 39347803
3-(3-Phenylmethoxyphenyl)benzenecarbothioamide
CID 132137096
4-(3-Methylbutoxy)naphthalene-1-carbothioamide
CID 3924269
2-(Propan-2-yloxy)benzene-1-carbothioamide
CID 24711844

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide?
The IUPAC name of 5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide (CID 107929541) is 5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide?
The canonical SMILES for 5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide is Cc1ccc(OC2CC(C)CC(C)(C)C2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide?
The InChIKey is BHIVQSQADVETOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-11-5-6-15(14(8-11)16(18)20)19-13-7-12(2)9-17(3,4)10-13/h5-6,8,12-13H,7,9-10H2,1-4H3,(H2,18,20).
What are the key properties of 5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide?
5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide has a molecular weight of 291.46 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide is sourced from PubChem (CID 107929541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).