2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide

C21H26N2O3S — CID 17340036

IUPAC2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C21H26N2O3S/c1-4-5-14-25-19-9-7-6-8-18(19)20(24)23-21(27)22-16-10-12-17(13-11-16)26-15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H2,22,23,24,27)
InChIKeyZZVPAZQTLHDCGN-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.78
Rot. Bonds8

About 2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide

2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide (PubChem CID 17340036) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
PubChem CID17340036
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C21H26N2O3S/c1-4-5-14-25-19-9-7-6-8-18(19)20(24)23-21(27)22-16-10-12-17(13-11-16)26-15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H2,22,23,24,27)
InChIKeyZZVPAZQTLHDCGN-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-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4951664
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481
N-[(4-methoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948583
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941401
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092
2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154886

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide (CID 17340036) is 2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide is CCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide?
The InChIKey is ZZVPAZQTLHDCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-4-5-14-25-19-9-7-6-8-18(19)20(24)23-21(27)22-16-10-12-17(13-11-16)26-15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H2,22,23,24,27).
What are the key properties of 2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide?
2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide 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 2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17340036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).