2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide

C23H29N3O4S — CID 17148503

IUPAC2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCCOC)cc1
InChIInChI=1S/C23H29N3O4S/c1-4-16(2)30-18-12-10-17(11-13-18)21(27)26-23(31)25-20-9-6-5-8-19(20)22(28)24-14-7-15-29-3/h5-6,8-13,16H,4,7,14-15H2,1-3H3,(H,24,28)(H2,25,26,27,31)
InChIKeyNPLYGPRYAUVIRD-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.76
Rot. Bonds10

About 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide

2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide (PubChem CID 17148503) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
PubChem CID17148503
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCCOC)cc1
InChIInChI=1S/C23H29N3O4S/c1-4-16(2)30-18-12-10-17(11-13-18)21(27)26-23(31)25-20-9-6-5-8-19(20)22(28)24-14-7-15-29-3/h5-6,8-13,16H,4,7,14-15H2,1-3H3,(H,24,28)(H2,25,26,27,31)
InChIKeyNPLYGPRYAUVIRD-UHFFFAOYSA-N
XLogP3.76
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.76
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

2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 2937350
N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17151430
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917
methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178653
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17141594
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141607
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218520
N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4949252
2-[(4-fluorobenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17150463
2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17148501
4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17141656

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide (CID 17148503) is 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCCOC)cc1.
What is the InChIKey of 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide?
The InChIKey is NPLYGPRYAUVIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-4-16(2)30-18-12-10-17(11-13-18)21(27)26-23(31)25-20-9-6-5-8-19(20)22(28)24-14-7-15-29-3/h5-6,8-13,16H,4,7,14-15H2,1-3H3,(H,24,28)(H2,25,26,27,31).
What are the key properties of 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide?
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide has a molecular weight of 443.57 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 17148503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).