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

C22H26ClN3O4S — CID 4982119

IUPACN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
SMILESCc1cc(Cl)ccc1OCC(=O)NNC(=S)NC(=O)c1cccc(OCCC(C)C)c1
InChIInChI=1S/C22H26ClN3O4S/c1-14(2)9-10-29-18-6-4-5-16(12-18)21(28)24-22(31)26-25-20(27)13-30-19-8-7-17(23)11-15(19)3/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,25,27)(H2,24,26,28,31)
InChIKeyZJXUSVGQKIJXNC-UHFFFAOYSA-N
MW463.99 g/mol
LogP3.79
Rot. Bonds8

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

N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide (PubChem CID 4982119) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
PubChem CID4982119
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC NameN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
SMILESCc1cc(Cl)ccc1OCC(=O)NNC(=S)NC(=O)c1cccc(OCCC(C)C)c1
InChIInChI=1S/C22H26ClN3O4S/c1-14(2)9-10-29-18-6-4-5-16(12-18)21(28)24-22(31)26-25-20(27)13-30-19-8-7-17(23)11-15(19)3/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,25,27)(H2,24,26,28,31)
InChIKeyZJXUSVGQKIJXNC-UHFFFAOYSA-N
XLogP3.79
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 53.79
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-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953177
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982157
N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982146
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140749
3-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 4981813
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3-ethoxybenzohydrazide
CID 4957534
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-propoxybenzamide
CID 4960426
3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17150185
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982128
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140789
N'-[2-(2,6-dimethylphenoxy)acetyl]-3-(3-methylbutoxy)benzohydrazide
CID 4981787
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142900

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide (CID 4982119) is N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide is Cc1cc(Cl)ccc1OCC(=O)NNC(=S)NC(=O)c1cccc(OCCC(C)C)c1.
What is the InChIKey of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide?
The InChIKey is ZJXUSVGQKIJXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-14(2)9-10-29-18-6-4-5-16(12-18)21(28)24-22(31)26-25-20(27)13-30-19-8-7-17(23)11-15(19)3/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,25,27)(H2,24,26,28,31).
What are the key properties of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide?
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide has a molecular weight of 463.99 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4982119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).