2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide

C21H24ClN3O3S — CID 4928243

IUPAC2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide
SMILESCC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O3S/c1-14(2)11-12-28-18-9-5-16(6-10-18)20(27)24-25-21(29)23-19(26)13-15-3-7-17(22)8-4-15/h3-10,14H,11-13H2,1-2H3,(H,24,27)(H2,23,25,26,29)
InChIKeyLYQVREQQHLWZGW-UHFFFAOYSA-N
MW433.96 g/mol
LogP3.64
Rot. Bonds7

About 2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide

2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide (PubChem CID 4928243) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide
PubChem CID4928243
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide
SMILESCC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O3S/c1-14(2)11-12-28-18-9-5-16(6-10-18)20(27)24-25-21(29)23-19(26)13-15-3-7-17(22)8-4-15/h3-10,14H,11-13H2,1-2H3,(H,24,27)(H2,23,25,26,29)
InChIKeyLYQVREQQHLWZGW-UHFFFAOYSA-N
XLogP3.64
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928170
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide
CID 4930298
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
N'-[4-(3-methylbutoxy)benzoyl]-4-propan-2-ylbenzohydrazide
CID 17177576
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949545
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949543
3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928186
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4949606
3-phenylpropyl 5-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4928270
N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3-methylbutoxy)benzohydrazide
CID 17195627

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide (CID 4928243) is 2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide is CC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide?
The InChIKey is LYQVREQQHLWZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-14(2)11-12-28-18-9-5-16(6-10-18)20(27)24-25-21(29)23-19(26)13-15-3-7-17(22)8-4-15/h3-10,14H,11-13H2,1-2H3,(H,24,27)(H2,23,25,26,29).
What are the key properties of 2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide?
2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide has a molecular weight of 433.96 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 4928243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).