N-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide

C27H19N3O4S — CID 23098051

IUPACN-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc3ccccc3c2)ccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H19N3O4S/c1-34-23-15-19(12-13-22(23)30-25(32)20-8-4-5-9-21(20)26(30)33)28-27(35)29-24(31)18-11-10-16-6-2-3-7-17(16)14-18/h2-15H,1H3,(H2,28,29,31,35)
InChIKeyWSPYLDPRZXFLCT-UHFFFAOYSA-N
MW481.53 g/mol
LogP4.78
Rot. Bonds4

About N-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide

N-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide (PubChem CID 23098051) has the molecular formula C27H19N3O4S and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide
PubChem CID23098051
Molecular FormulaC27H19N3O4S
Molecular Weight481.53 g/mol
Exact Mass481.11
IUPAC NameN-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide
SMILESCOc1cc(NC(=S)NC(=O)c2ccc3ccccc3c2)ccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H19N3O4S/c1-34-23-15-19(12-13-22(23)30-25(32)20-8-4-5-9-21(20)26(30)33)28-27(35)29-24(31)18-11-10-16-6-2-3-7-17(16)14-18/h2-15H,1H3,(H2,28,29,31,35)
InChIKeyWSPYLDPRZXFLCT-UHFFFAOYSA-N
XLogP4.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]benzamide
CID 22781355
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 22779455
N-[2-methoxy-4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 17104933
N-[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]butanamide
CID 918540
N-[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]-2-methoxy-3-methylbenzamide
CID 22776594
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-fluoro-4-methoxybenzamide
CID 78878772
4-fluoro-N-(naphthalen-2-ylcarbamothioyl)benzamide
CID 815847
N-(4-hydroxyphenyl)-2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1271218
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3954517
2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid
CID 28687471
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
N-(3,4,5-trimethoxyphenyl)naphthalene-2-carboxamide
CID 7741667

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide?
The IUPAC name of N-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide (CID 23098051) is N-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide is COc1cc(NC(=S)NC(=O)c2ccc3ccccc3c2)ccc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide?
The InChIKey is WSPYLDPRZXFLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O4S/c1-34-23-15-19(12-13-22(23)30-25(32)20-8-4-5-9-21(20)26(30)33)28-27(35)29-24(31)18-11-10-16-6-2-3-7-17(16)14-18/h2-15H,1H3,(H2,28,29,31,35).
What are the key properties of N-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide?
N-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]carbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 23098051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).