2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide

C22H27N3O3S — CID 4957132

IUPAC2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)C)c1
InChIInChI=1S/C22H27N3O3S/c1-4-5-13-28-17-10-8-9-16(14-17)20(26)25-22(29)24-19-12-7-6-11-18(19)21(27)23-15(2)3/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,27)(H2,24,25,26,29)
InChIKeyFAGAQUPSGMPYFY-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.13
Rot. Bonds8

About 2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide

2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide (PubChem CID 4957132) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
PubChem CID4957132
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)C)c1
InChIInChI=1S/C22H27N3O3S/c1-4-5-13-28-17-10-8-9-16(14-17)20(26)25-22(29)24-19-12-7-6-11-18(19)21(27)23-15(2)3/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,27)(H2,24,25,26,29)
InChIKeyFAGAQUPSGMPYFY-UHFFFAOYSA-N
XLogP4.13
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.13
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'}

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Related Compounds

2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4957718
2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4957114
2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide
CID 4957122
2-[(3-butoxybenzoyl)amino]-N-methylbenzamide
CID 17354046
2-[[3-(2-phenoxyethoxy)benzoyl]amino]-N-propan-2-ylbenzamide
CID 4955048
3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 4957109
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 17140633
2-[(3-ethoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 4957748
methyl 2-[(3-ethoxybenzoyl)carbamothioylamino]benzoate
CID 4957681
N-(2-methoxyethyl)-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150503

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide (CID 4957132) is 2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)C)c1.
What is the InChIKey of 2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The InChIKey is FAGAQUPSGMPYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-5-13-28-17-10-8-9-16(14-17)20(26)25-22(29)24-19-12-7-6-11-18(19)21(27)23-15(2)3/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,27)(H2,24,25,26,29).
What are the key properties of 2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide has a molecular weight of 413.54 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4957132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).