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

C23H29N3O4S — CID 17169595

IUPACN-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCc1ccc(OC(C)C(=O)NNC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1C
InChIInChI=1S/C23H29N3O4S/c1-14(2)13-29-19-8-6-7-18(12-19)22(28)24-23(31)26-25-21(27)17(5)30-20-10-9-15(3)16(4)11-20/h6-12,14,17H,13H2,1-5H3,(H,25,27)(H2,24,26,28,31)
InChIKeyLSNBZCNJFWQIQY-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.44
Rot. Bonds7

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

N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide (PubChem CID 17169595) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide
PubChem CID17169595
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCc1ccc(OC(C)C(=O)NNC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1C
InChIInChI=1S/C23H29N3O4S/c1-14(2)13-29-19-8-6-7-18(12-19)22(28)24-23(31)26-25-21(27)17(5)30-20-10-9-15(3)16(4)11-20/h6-12,14,17H,13H2,1-5H3,(H,25,27)(H2,24,26,28,31)
InChIKeyLSNBZCNJFWQIQY-UHFFFAOYSA-N
XLogP3.44
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.44
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

N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169505
methyl 3-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioylcarbamoyl]benzoate
CID 17175847
3-bromo-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-methylbenzamide
CID 17169512
3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4957856
3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4982176
3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169591
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140749
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-methylbutanamide
CID 17169525
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 17169540
N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 4585933
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140791
3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17140780

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide (CID 17169595) is N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide is Cc1ccc(OC(C)C(=O)NNC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1C.
What is the InChIKey of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The InChIKey is LSNBZCNJFWQIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-14(2)13-29-19-8-6-7-18(12-19)22(28)24-23(31)26-25-21(27)17(5)30-20-10-9-15(3)16(4)11-20/h6-12,14,17H,13H2,1-5H3,(H,25,27)(H2,24,26,28,31).
What are the key properties of N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide?
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide has a molecular weight of 443.57 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17169595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).