N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide

C21H26N2O3S — CID 4952309

IUPACN-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCCCCOc1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O3S/c1-4-5-14-25-18-12-8-17(9-13-18)22-21(27)23-20(24)16-6-10-19(11-7-16)26-15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H2,22,23,24,27)
InChIKeyVNPPBQAPPLLINT-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.78
Rot. Bonds8

About N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide

N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 4952309) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID4952309
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCCCCOc1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O3S/c1-4-5-14-25-18-12-8-17(9-13-18)22-21(27)23-20(24)16-6-10-19(11-7-16)26-15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H2,22,23,24,27)
InChIKeyVNPPBQAPPLLINT-UHFFFAOYSA-N
XLogP4.78
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.78
H-Bond Donors ≤ 52
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

N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17130341
4-pentoxy-N-(4-propan-2-yloxyphenyl)benzamide
CID 17340246
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17194285
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218467
N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 1048185

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide (CID 4952309) is N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide is CCCCOc1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is VNPPBQAPPLLINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-4-5-14-25-18-12-8-17(9-13-18)22-21(27)23-20(24)16-6-10-19(11-7-16)26-15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H2,22,23,24,27).
What are the key properties of N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 386.52 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 4952309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).