N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide

C23H29N3O4S — CID 4982146

IUPACN-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1
InChIInChI=1S/C23H29N3O4S/c1-4-17-8-10-19(11-9-17)30-15-21(27)25-26-23(31)24-22(28)18-6-5-7-20(14-18)29-13-12-16(2)3/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,25,27)(H2,24,26,28,31)
InChIKeyVNFVNLJWIMRTPS-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.39
Rot. Bonds9

About N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide

N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide (PubChem CID 4982146) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
PubChem CID4982146
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
SMILESCCc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1
InChIInChI=1S/C23H29N3O4S/c1-4-17-8-10-19(11-9-17)30-15-21(27)25-26-23(31)24-22(28)18-6-5-7-20(14-18)29-13-12-16(2)3/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,25,27)(H2,24,26,28,31)
InChIKeyVNFVNLJWIMRTPS-UHFFFAOYSA-N
XLogP3.39
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.39
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-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide
CID 4960426
ethyl 4-[2-[2-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4949640
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982119
3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17134801
N'-[2-(4-ethylphenoxy)acetyl]-3-(2-phenoxyethoxy)benzohydrazide
CID 4955139
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955443
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982157
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957810
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421
3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911263
3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4982176

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide (CID 4982146) is N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide is CCc1ccc(OCC(=O)NNC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1.
What is the InChIKey of N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide?
The InChIKey is VNFVNLJWIMRTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-4-17-8-10-19(11-9-17)30-15-21(27)25-26-23(31)24-22(28)18-6-5-7-20(14-18)29-13-12-16(2)3/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,25,27)(H2,24,26,28,31).
What are the key properties of N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide?
N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide has a molecular weight of 443.57 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4982146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).