2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide

C24H29N3O4S — CID 4957114

IUPAC2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCC2CCCO2)c1
InChIInChI=1S/C24H29N3O4S/c1-2-3-13-30-18-9-6-8-17(15-18)22(28)27-24(32)26-21-12-5-4-11-20(21)23(29)25-16-19-10-7-14-31-19/h4-6,8-9,11-12,15,19H,2-3,7,10,13-14,16H2,1H3,(H,25,29)(H2,26,27,28,32)
InChIKeySHLYHJPZLSAVDW-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.90
Rot. Bonds9

About 2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide

2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4957114) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID4957114
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCC2CCCO2)c1
InChIInChI=1S/C24H29N3O4S/c1-2-3-13-30-18-9-6-8-17(15-18)22(28)27-24(32)26-21-12-5-4-11-20(21)23(29)25-16-19-10-7-14-31-19/h4-6,8-9,11-12,15,19H,2-3,7,10,13-14,16H2,1H3,(H,25,29)(H2,26,27,28,32)
InChIKeySHLYHJPZLSAVDW-UHFFFAOYSA-N
XLogP3.90
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4957060
N-[[(2R)-oxolan-2-yl]methyl]-2-[[3-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 42427228
5-bromo-2-butoxy-N-[[2-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17350493
N-(oxolan-2-ylmethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948794
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 42427343
2-[(4-heptoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4950696
2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide
CID 4957122
3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206006
3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 4957109
2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935508
N-[[(2S)-oxolan-2-yl]methyl]-2-[(2-pentoxybenzoyl)amino]benzamide
CID 9232358

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 4957114) is 2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCC2CCCO2)c1.
What is the InChIKey of 2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is SHLYHJPZLSAVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-2-3-13-30-18-9-6-8-17(15-18)22(28)27-24(32)26-21-12-5-4-11-20(21)23(29)25-16-19-10-7-14-31-19/h4-6,8-9,11-12,15,19H,2-3,7,10,13-14,16H2,1H3,(H,25,29)(H2,26,27,28,32).
What are the key properties of 2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide?
2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 455.58 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4957114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).