2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide

C23H29N3O3S — CID 4935900

IUPAC2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)C)cc1
InChIInChI=1S/C23H29N3O3S/c1-4-5-8-15-29-18-13-11-17(12-14-18)21(27)26-23(30)25-20-10-7-6-9-19(20)22(28)24-16(2)3/h6-7,9-14,16H,4-5,8,15H2,1-3H3,(H,24,28)(H2,25,26,27,30)
InChIKeyABRNIDVFKXCYCT-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.52
Rot. Bonds9

About 2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide

2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide (PubChem CID 4935900) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
PubChem CID4935900
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)C)cc1
InChIInChI=1S/C23H29N3O3S/c1-4-5-8-15-29-18-13-11-17(12-14-18)21(27)26-23(30)25-20-10-7-6-9-19(20)22(28)24-16(2)3/h6-7,9-14,16H,4-5,8,15H2,1-3H3,(H,24,28)(H2,25,26,27,30)
InChIKeyABRNIDVFKXCYCT-UHFFFAOYSA-N
XLogP4.52
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.52
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'}

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Related Compounds

2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
2-[(4-pentoxybenzoyl)amino]-N-propan-2-ylbenzamide
CID 4935218
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094051
2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351308
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4934066
N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 4951003
N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954
N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17354136

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide (CID 4935900) is 2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide is CCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)C)cc1.
What is the InChIKey of 2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The InChIKey is ABRNIDVFKXCYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-4-5-8-15-29-18-13-11-17(12-14-18)21(27)26-23(30)25-20-10-7-6-9-19(20)22(28)24-16(2)3/h6-7,9-14,16H,4-5,8,15H2,1-3H3,(H,24,28)(H2,25,26,27,30).
What are the key properties of 2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide has a molecular weight of 427.57 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4935900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).