2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide

C23H29N3O4S — CID 17169546

IUPAC2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)C(C)Oc1ccc(C)c(C)c1
InChIInChI=1S/C23H29N3O4S/c1-5-6-13-29-20-10-8-7-9-19(20)22(28)24-23(31)26-25-21(27)17(4)30-18-12-11-15(2)16(3)14-18/h7-12,14,17H,5-6,13H2,1-4H3,(H,25,27)(H2,24,26,28,31)
InChIKeyIOGOBLIQONQABA-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.59
Rot. Bonds8

About 2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide

2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide (PubChem CID 17169546) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
PubChem CID17169546
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)C(C)Oc1ccc(C)c(C)c1
InChIInChI=1S/C23H29N3O4S/c1-5-6-13-29-20-10-8-7-9-19(20)22(28)24-23(31)26-25-21(27)17(4)30-18-12-11-15(2)16(3)14-18/h7-12,14,17H,5-6,13H2,1-4H3,(H,25,27)(H2,24,26,28,31)
InChIKeyIOGOBLIQONQABA-UHFFFAOYSA-N
XLogP3.59
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3,4-dimethylphenoxy)propanoyl]-2-pentoxybenzohydrazide
CID 17169415
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 17169540
5-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-2-ethoxybenzamide
CID 17169576
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide
CID 17169527
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169505
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
N'-[2-(3,4-dimethylphenoxy)propanoyl]-2-propan-2-yloxybenzohydrazide
CID 17169456
2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 4941755
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17169595
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947294
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide
CID 17169525
2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17340036

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide (CID 17169546) is 2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide is CCCCOc1ccccc1C(=O)NC(=S)NNC(=O)C(C)Oc1ccc(C)c(C)c1.
What is the InChIKey of 2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide?
The InChIKey is IOGOBLIQONQABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-5-6-13-29-20-10-8-7-9-19(20)22(28)24-23(31)26-25-21(27)17(4)30-18-12-11-15(2)16(3)14-18/h7-12,14,17H,5-6,13H2,1-4H3,(H,25,27)(H2,24,26,28,31).
What are the key properties of 2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide?
2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide has a molecular weight of 443.57 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide is sourced from PubChem (CID 17169546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).