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

C25H27N3O2S — CID 4935589

IUPACN-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C25H27N3O2S/c1-2-3-7-18-30-23-16-10-19(11-17-23)24(29)28-25(31)27-22-14-12-21(13-15-22)26-20-8-5-4-6-9-20/h4-6,8-17,26H,2-3,7,18H2,1H3,(H2,27,28,29,31)
InChIKeyRAZZZDFMQQKFKE-UHFFFAOYSA-N
MW433.58 g/mol
LogP6.13
Rot. Bonds9

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

N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide (PubChem CID 4935589) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
PubChem CID4935589
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC NameN-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C25H27N3O2S/c1-2-3-7-18-30-23-16-10-19(11-17-23)24(29)28-25(31)27-22-14-12-21(13-15-22)26-20-8-5-4-6-9-20/h4-6,8-17,26H,2-3,7,18H2,1H3,(H2,27,28,29,31)
InChIKeyRAZZZDFMQQKFKE-UHFFFAOYSA-N
XLogP6.13
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4935590
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 4951003
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
N-(naphthalen-2-ylcarbamothioyl)-4-pentoxybenzamide
CID 17232208
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369

Frequently Asked Questions

What is the IUPAC name of N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide?
The IUPAC name of N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide (CID 4935589) is N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide?
The canonical SMILES for N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1.
What is the InChIKey of N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide?
The InChIKey is RAZZZDFMQQKFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-2-3-7-18-30-23-16-10-19(11-17-23)24(29)28-25(31)27-22-14-12-21(13-15-22)26-20-8-5-4-6-9-20/h4-6,8-17,26H,2-3,7,18H2,1H3,(H2,27,28,29,31).
What are the key properties of N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide?
N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide has a molecular weight of 433.58 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide is sourced from PubChem (CID 4935589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).