3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide

C26H22ClN3O4S — CID 3524960

IUPAC3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1
InChIInChI=1S/C26H22ClN3O4S/c1-2-3-13-34-18-8-6-7-16(14-18)23(31)29-26(35)28-22-12-11-17(15-21(22)27)30-24(32)19-9-4-5-10-20(19)25(30)33/h4-12,14-15H,2-3,13H2,1H3,(H2,28,29,31,35)
InChIKeyCJHQEFOQQYCBLS-UHFFFAOYSA-N
MW508.00 g/mol
LogP5.45
Rot. Bonds7

About 3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide

3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3524960) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is 3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID3524960
Molecular FormulaC26H22ClN3O4S
Molecular Weight508.00 g/mol
Exact Mass507.10
IUPAC Name3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1
InChIInChI=1S/C26H22ClN3O4S/c1-2-3-13-34-18-8-6-7-16(14-18)23(31)29-26(35)28-22-12-11-17(15-21(22)27)30-24(32)19-9-4-5-10-20(19)25(30)33/h4-12,14-15H,2-3,13H2,1H3,(H2,28,29,31,35)
InChIKeyCJHQEFOQQYCBLS-UHFFFAOYSA-N
XLogP5.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 3525131
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide
CID 2283172
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 3519827
3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide
CID 2174385
2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide
CID 4627474
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 22779455
2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide
CID 4627699
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 4626816
3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4957024
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide
CID 4960310
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide (CID 3524960) is 3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1.
What is the InChIKey of 3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is CJHQEFOQQYCBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-2-3-13-34-18-8-6-7-16(14-18)23(31)29-26(35)28-22-12-11-17(15-21(22)27)30-24(32)19-9-4-5-10-20(19)25(30)33/h4-12,14-15H,2-3,13H2,1H3,(H2,28,29,31,35).
What are the key properties of 3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide?
3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 508.00 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3524960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).