2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide

C22H25N3O4S — CID 4946257

IUPAC2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
SMILESC=CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OCC(C)C)cc1
InChIInChI=1S/C22H25N3O4S/c1-4-13-28-17-11-9-16(10-12-17)20(26)24-25-22(30)23-21(27)18-7-5-6-8-19(18)29-14-15(2)3/h4-12,15H,1,13-14H2,2-3H3,(H,24,26)(H2,23,25,27,30)
InChIKeyGGTBGHHDCFPFPA-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.24
Rot. Bonds8

About 2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide

2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4946257) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4946257
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
SMILESC=CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OCC(C)C)cc1
InChIInChI=1S/C22H25N3O4S/c1-4-13-28-17-11-9-16(10-12-17)20(26)24-25-22(30)23-21(27)18-7-5-6-8-19(18)29-14-15(2)3/h4-12,15H,1,13-14H2,2-3H3,(H,24,26)(H2,23,25,27,30)
InChIKeyGGTBGHHDCFPFPA-UHFFFAOYSA-N
XLogP3.24
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17123204
3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17140805
2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4946165
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953228
2-(2-methylpropoxy)-N'-(4-phenylmethoxybenzoyl)benzohydrazide
CID 4945737
5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17051291
2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4954741
2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide
CID 4929555
2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 4929459
(E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6232565

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide (CID 4946257) is 2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide is C=CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2OCC(C)C)cc1.
What is the InChIKey of 2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is GGTBGHHDCFPFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-13-28-17-11-9-16(10-12-17)20(26)24-25-22(30)23-21(27)18-7-5-6-8-19(18)29-14-15(2)3/h4-12,15H,1,13-14H2,2-3H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of 2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 427.53 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4946257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).