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

C23H16ClN3O3S — CID 3519827

IUPACN-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl
InChIInChI=1S/C23H16ClN3O3S/c1-13-6-2-3-7-15(13)20(28)26-23(31)25-19-11-10-14(12-18(19)24)27-21(29)16-8-4-5-9-17(16)22(27)30/h2-12H,1H3,(H2,25,26,28,31)
InChIKeyOVCJOTGJGNLMAP-UHFFFAOYSA-N
MW449.92 g/mol
LogP4.58
Rot. Bonds3

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

N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide (PubChem CID 3519827) has the molecular formula C23H16ClN3O3S and a molecular weight of 449.92 g/mol. Its IUPAC name is N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
PubChem CID3519827
Molecular FormulaC23H16ClN3O3S
Molecular Weight449.92 g/mol
Exact Mass449.06
IUPAC NameN-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl
InChIInChI=1S/C23H16ClN3O3S/c1-13-6-2-3-7-15(13)20(28)26-23(31)25-19-11-10-14(12-18(19)24)27-21(29)16-8-4-5-9-17(16)22(27)30/h2-12H,1H3,(H2,25,26,28,31)
InChIKeyOVCJOTGJGNLMAP-UHFFFAOYSA-N
XLogP4.58
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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]-2-fluorobenzamide
CID 4626816
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3519498
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 3525131
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]-5-(4-chlorophenyl)furan-2-carboxamide
CID 4627710
3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide
CID 3524960
N-[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]naphthalene-1-carboxamide
CID 5153626
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4627245
2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide
CID 4627474
4-tert-butyl-N-[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]benzamide
CID 4628171
N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide
CID 924543
3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28686854

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide (CID 3519827) is N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide?
The InChIKey is OVCJOTGJGNLMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O3S/c1-13-6-2-3-7-15(13)20(28)26-23(31)25-19-11-10-14(12-18(19)24)27-21(29)16-8-4-5-9-17(16)22(27)30/h2-12H,1H3,(H2,25,26,28,31).
What are the key properties of N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide?
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide has a molecular weight of 449.92 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 3519827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).