N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide

C19H21IN2O2S — CID 4935594

IUPACN-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C19H21IN2O2S/c1-2-3-4-13-24-17-11-5-14(6-12-17)18(23)22-19(25)21-16-9-7-15(20)8-10-16/h5-12H,2-4,13H2,1H3,(H2,21,22,23,25)
InChIKeyUOBAGJJXDMRKOB-UHFFFAOYSA-N
MW468.36 g/mol
LogP4.99
Rot. Bonds7

About N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide

N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide (PubChem CID 4935594) has the molecular formula C19H21IN2O2S and a molecular weight of 468.36 g/mol. Its IUPAC name is N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
PubChem CID4935594
Molecular FormulaC19H21IN2O2S
Molecular Weight468.36 g/mol
Exact Mass468.04
IUPAC NameN-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C19H21IN2O2S/c1-2-3-4-13-24-17-11-5-14(6-12-17)18(23)22-19(25)21-16-9-7-15(20)8-10-16/h5-12H,2-4,13H2,1H3,(H2,21,22,23,25)
InChIKeyUOBAGJJXDMRKOB-UHFFFAOYSA-N
XLogP4.99
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
N-(4-iodophenyl)-4-pentoxybenzamide
CID 4935000
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4935590
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935589
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
N-[(4-iodophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952972
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
CID 4950878
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029

Frequently Asked Questions

What is the IUPAC name of N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide?
The IUPAC name of N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide (CID 4935594) is N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide?
The canonical SMILES for N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2)cc1.
What is the InChIKey of N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide?
The InChIKey is UOBAGJJXDMRKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O2S/c1-2-3-4-13-24-17-11-5-14(6-12-17)18(23)22-19(25)21-16-9-7-15(20)8-10-16/h5-12H,2-4,13H2,1H3,(H2,21,22,23,25).
What are the key properties of N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide?
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide has a molecular weight of 468.36 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide is sourced from PubChem (CID 4935594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).