2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide

C22H27N3O3S — CID 4947301

IUPAC2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)CCc1ccccc1
InChIInChI=1S/C22H27N3O3S/c1-2-3-9-16-28-19-13-8-7-12-18(19)21(27)23-22(29)25-24-20(26)15-14-17-10-5-4-6-11-17/h4-8,10-13H,2-3,9,14-16H2,1H3,(H,24,26)(H2,23,25,27,29)
InChIKeyUGSYGVAVDAJEOZ-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.52
Rot. Bonds9

About 2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide

2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide (PubChem CID 4947301) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
PubChem CID4947301
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)CCc1ccccc1
InChIInChI=1S/C22H27N3O3S/c1-2-3-9-16-28-19-13-8-7-12-18(19)21(27)23-22(29)25-24-20(26)15-14-17-10-5-4-6-11-17/h4-8,10-13H,2-3,9,14-16H2,1H3,(H,24,26)(H2,23,25,27,29)
InChIKeyUGSYGVAVDAJEOZ-UHFFFAOYSA-N
XLogP3.52
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 4941755
2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233730
2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4947291
2-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4942752
N-[(hexanoylamino)carbamothioyl]-2-methoxybenzamide
CID 4955656
N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
CID 2301863
2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4942771
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17344047
N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 4942913
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
2-pentoxy-N'-(2-phenylacetyl)benzohydrazide
CID 4946811
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947354

Frequently Asked Questions

What is the IUPAC name of 2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide?
The IUPAC name of 2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide (CID 4947301) is 2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide.
What is the SMILES notation for 2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide?
The canonical SMILES for 2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide is CCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)CCc1ccccc1.
What is the InChIKey of 2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide?
The InChIKey is UGSYGVAVDAJEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-2-3-9-16-28-19-13-8-7-12-18(19)21(27)23-22(29)25-24-20(26)15-14-17-10-5-4-6-11-17/h4-8,10-13H,2-3,9,14-16H2,1H3,(H,24,26)(H2,23,25,27,29).
What are the key properties of 2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide?
2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide has a molecular weight of 413.54 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide is sourced from PubChem (CID 4947301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).