2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide

C23H29N3O4S — CID 17351308

IUPAC2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCO)cc1
InChIInChI=1S/C23H29N3O4S/c1-2-3-4-7-16-30-18-12-10-17(11-13-18)21(28)26-23(31)25-20-9-6-5-8-19(20)22(29)24-14-15-27/h5-6,8-13,27H,2-4,7,14-16H2,1H3,(H,24,29)(H2,25,26,28,31)
InChIKeyINPMLEAWWZMSQX-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.49
Rot. Bonds11

About 2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide

2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide (PubChem CID 17351308) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
PubChem CID17351308
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCO)cc1
InChIInChI=1S/C23H29N3O4S/c1-2-3-4-7-16-30-18-12-10-17(11-13-18)21(28)26-23(31)25-20-9-6-5-8-19(20)22(29)24-14-15-27/h5-6,8-13,27H,2-4,7,14-16H2,1H3,(H,24,29)(H2,25,26,28,31)
InChIKeyINPMLEAWWZMSQX-UHFFFAOYSA-N
XLogP3.49
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.49
H-Bond Donors ≤ 54
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

N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17351313
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
N-(2-hydroxyethyl)-2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17351324
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
N-(2-hydroxyethyl)-2-[(4-methoxybenzoyl)carbamothioylamino]benzamide
CID 17351262
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4934066
N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 4951003
N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4950992
N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide (CID 17351308) is 2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCCO)cc1.
What is the InChIKey of 2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide?
The InChIKey is INPMLEAWWZMSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-2-3-4-7-16-30-18-12-10-17(11-13-18)21(28)26-23(31)25-20-9-6-5-8-19(20)22(29)24-14-15-27/h5-6,8-13,27H,2-4,7,14-16H2,1H3,(H,24,29)(H2,25,26,28,31).
What are the key properties of 2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide?
2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide has a molecular weight of 443.57 g/mol, XLogP of 3.49, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 17351308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).