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

C25H33N3O3S — CID 4951008

IUPAC2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)C)cc1
InChIInChI=1S/C25H33N3O3S/c1-4-5-6-7-10-17-31-20-15-13-19(14-16-20)23(29)28-25(32)27-22-12-9-8-11-21(22)24(30)26-18(2)3/h8-9,11-16,18H,4-7,10,17H2,1-3H3,(H,26,30)(H2,27,28,29,32)
InChIKeyIUFCHDSOYOROAE-UHFFFAOYSA-N
MW455.62 g/mol
LogP5.30
Rot. Bonds11

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

2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide (PubChem CID 4951008) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
PubChem CID4951008
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)C)cc1
InChIInChI=1S/C25H33N3O3S/c1-4-5-6-7-10-17-31-20-15-13-19(14-16-20)23(29)28-25(32)27-22-12-9-8-11-21(22)24(30)26-18(2)3/h8-9,11-16,18H,4-7,10,17H2,1-3H3,(H,26,30)(H2,27,28,29,32)
InChIKeyIUFCHDSOYOROAE-UHFFFAOYSA-N
XLogP5.30
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.30
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-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
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-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
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094051
N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954
4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131060

Frequently Asked Questions

What is the IUPAC name of 2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide (CID 4951008) is 2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide is CCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)C)cc1.
What is the InChIKey of 2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The InChIKey is IUFCHDSOYOROAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-4-5-6-7-10-17-31-20-15-13-19(14-16-20)23(29)28-25(32)27-22-12-9-8-11-21(22)24(30)26-18(2)3/h8-9,11-16,18H,4-7,10,17H2,1-3H3,(H,26,30)(H2,27,28,29,32).
What are the key properties of 2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide has a molecular weight of 455.62 g/mol, XLogP of 5.30, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4951008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).