3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide

C26H29N3O4S — CID 4982176

IUPAC3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)NNC(=O)C(C)Oc2ccc3ccccc3c2)c1
InChIInChI=1S/C26H29N3O4S/c1-17(2)13-14-32-22-10-6-9-21(16-22)25(31)27-26(34)29-28-24(30)18(3)33-23-12-11-19-7-4-5-8-20(19)15-23/h4-12,15-18H,13-14H2,1-3H3,(H,28,30)(H2,27,29,31,34)
InChIKeyJBVWXYBKWPOZEY-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.37
Rot. Bonds8

About 3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide

3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide (PubChem CID 4982176) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
PubChem CID4982176
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
SMILESCC(C)CCOc1cccc(C(=O)NC(=S)NNC(=O)C(C)Oc2ccc3ccccc3c2)c1
InChIInChI=1S/C26H29N3O4S/c1-17(2)13-14-32-22-10-6-9-21(16-22)25(31)27-26(34)29-28-24(30)18(3)33-23-12-11-19-7-4-5-8-20(19)15-23/h4-12,15-18H,13-14H2,1-3H3,(H,28,30)(H2,27,29,31,34)
InChIKeyJBVWXYBKWPOZEY-UHFFFAOYSA-N
XLogP4.37
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4949643
3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4957856
4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4940315
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17169595
3-ethoxy-N'-[(2R)-2-naphthalen-2-yloxypropanoyl]benzohydrazide
CID 9294538
N-[[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]acetamide
CID 8757694
3-bromo-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-4-propoxybenzamide
CID 17343235
N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982146
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982128
3-bromo-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356143
3-bromo-4-(3-methylbutoxy)-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide
CID 17339571
3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4981911

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide?
The IUPAC name of 3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide (CID 4982176) is 3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide.
What is the SMILES notation for 3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide?
The canonical SMILES for 3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide is CC(C)CCOc1cccc(C(=O)NC(=S)NNC(=O)C(C)Oc2ccc3ccccc3c2)c1.
What is the InChIKey of 3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide?
The InChIKey is JBVWXYBKWPOZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-17(2)13-14-32-22-10-6-9-21(16-22)25(31)27-26(34)29-28-24(30)18(3)33-23-12-11-19-7-4-5-8-20(19)15-23/h4-12,15-18H,13-14H2,1-3H3,(H,28,30)(H2,27,29,31,34).
What are the key properties of 3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide?
3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide has a molecular weight of 479.60 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide is sourced from PubChem (CID 4982176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).