3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide

C22H25N3O4S — CID 17140805

IUPAC3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
SMILESC=CCOc1ccccc1C(=O)NNC(=S)NC(=O)c1cccc(OCC(C)C)c1
InChIInChI=1S/C22H25N3O4S/c1-4-12-28-19-11-6-5-10-18(19)21(27)24-25-22(30)23-20(26)16-8-7-9-17(13-16)29-14-15(2)3/h4-11,13,15H,1,12,14H2,2-3H3,(H,24,27)(H2,23,25,26,30)
InChIKeyPVQTWULAGAIEFL-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.24
Rot. Bonds8

About 3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide

3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17140805) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID17140805
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
SMILESC=CCOc1ccccc1C(=O)NNC(=S)NC(=O)c1cccc(OCC(C)C)c1
InChIInChI=1S/C22H25N3O4S/c1-4-12-28-19-11-6-5-10-18(19)21(27)24-25-22(30)23-20(26)16-8-7-9-17(13-16)29-14-15(2)3/h4-11,13,15H,1,12,14H2,2-3H3,(H,24,27)(H2,23,25,26,30)
InChIKeyPVQTWULAGAIEFL-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-methylpropoxy)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 4946257
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140749
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140791
2,2-dimethyl-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]propanamide
CID 4929555
3-bromo-4-ethoxy-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17074194
methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17140602
3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098310
3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957325
3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17140780
2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 4929459
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide
CID 17140529
N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4946159

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide (CID 17140805) is 3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide is C=CCOc1ccccc1C(=O)NNC(=S)NC(=O)c1cccc(OCC(C)C)c1.
What is the InChIKey of 3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is PVQTWULAGAIEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-4-12-28-19-11-6-5-10-18(19)21(27)24-25-22(30)23-20(26)16-8-7-9-17(13-16)29-14-15(2)3/h4-11,13,15H,1,12,14H2,2-3H3,(H,24,27)(H2,23,25,26,30).
What are the key properties of 3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide?
3-(2-methylpropoxy)-N-[[(2-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 3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17140805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).