4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide

C26H29N3O4S — CID 4949643

IUPAC4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H29N3O4S/c1-17(2)14-15-32-22-11-9-20(10-12-22)25(31)27-26(34)29-28-24(30)18(3)33-23-13-8-19-6-4-5-7-21(19)16-23/h4-13,16-18H,14-15H2,1-3H3,(H,28,30)(H2,27,29,31,34)
InChIKeyWVJYZNZMBUSPOM-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.37
Rot. Bonds8

About 4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide

4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide (PubChem CID 4949643) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
PubChem CID4949643
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H29N3O4S/c1-17(2)14-15-32-22-11-9-20(10-12-22)25(31)27-26(34)29-28-24(30)18(3)33-23-13-8-19-6-4-5-7-21(19)16-23/h4-13,16-18H,14-15H2,1-3H3,(H,28,30)(H2,27,29,31,34)
InChIKeyWVJYZNZMBUSPOM-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

3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4982176
4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4940315
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
N-[[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]acetamide
CID 8757694
3-bromo-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-4-propoxybenzamide
CID 17343235
3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4957856
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
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide
CID 4940286
4-(2-methylpropoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
CID 4937674
2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 17339019
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide
CID 4940325

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide?
The IUPAC name of 4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide (CID 4949643) is 4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide.
What is the SMILES notation for 4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide?
The canonical SMILES for 4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide?
The InChIKey is WVJYZNZMBUSPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-17(2)14-15-32-22-11-9-20(10-12-22)25(31)27-26(34)29-28-24(30)18(3)33-23-13-8-19-6-4-5-7-21(19)16-23/h4-13,16-18H,14-15H2,1-3H3,(H,28,30)(H2,27,29,31,34).
What are the key properties of 4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide?
4-(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 4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide is sourced from PubChem (CID 4949643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).