4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide

C21H20N2O4S — CID 3518185

IUPAC4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C21H20N2O4S/c1-2-3-12-26-17-8-4-14(5-9-17)20(25)23-21(28)22-16-7-10-18-15(13-16)6-11-19(24)27-18/h4-11,13H,2-3,12H2,1H3,(H2,22,23,25,28)
InChIKeyZBRMWPDSEBWQPP-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.10
Rot. Bonds6

About 4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide

4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide (PubChem CID 3518185) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
PubChem CID3518185
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C21H20N2O4S/c1-2-3-12-26-17-8-4-14(5-9-17)20(25)23-21(28)22-16-7-10-18-15(13-16)6-11-19(24)27-18/h4-11,13H,2-3,12H2,1H3,(H2,22,23,25,28)
InChIKeyZBRMWPDSEBWQPP-UHFFFAOYSA-N
XLogP4.10
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(naphthalen-2-ylcarbamothioyl)-4-pentoxybenzamide
CID 17232208
N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide
CID 2958923
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 2292033
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218467
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
3-[(4-butoxybenzoyl)carbamothioylamino]benzoate
CID 2296288
4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46761468

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
The IUPAC name of 4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide (CID 3518185) is 4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)cc1.
What is the InChIKey of 4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
The InChIKey is ZBRMWPDSEBWQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-2-3-12-26-17-8-4-14(5-9-17)20(25)23-21(28)22-16-7-10-18-15(13-16)6-11-19(24)27-18/h4-11,13H,2-3,12H2,1H3,(H2,22,23,25,28).
What are the key properties of 4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide has a molecular weight of 396.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide is sourced from PubChem (CID 3518185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).