[2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate

C24H24N2O5S — CID 88580429

IUPAC[2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)Oc2ccccc2C(=O)Nc2ccc(CS)cc2)c(OC)c1
InChIInChI=1S/C24H24N2O5S/c1-29-19-12-9-17(22(13-19)30-2)14-25-24(28)31-21-6-4-3-5-20(21)23(27)26-18-10-7-16(15-32)8-11-18/h3-13,32H,14-15H2,1-2H3,(H,25,28)(H,26,27)
InChIKeySTMDIFQRMWYUGS-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.67
Rot. Bonds8

About [2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate

[2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 88580429) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is [2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name[2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate
PubChem CID88580429
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name[2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CNC(=O)Oc2ccccc2C(=O)Nc2ccc(CS)cc2)c(OC)c1
InChIInChI=1S/C24H24N2O5S/c1-29-19-12-9-17(22(13-19)30-2)14-25-24(28)31-21-6-4-3-5-20(21)23(27)26-18-10-7-16(15-32)8-11-18/h3-13,32H,14-15H2,1-2H3,(H,25,28)(H,26,27)
InChIKeySTMDIFQRMWYUGS-UHFFFAOYSA-N
XLogP4.67
TPSA85.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912
N-[(2,4-dimethoxyphenyl)methyl]-2-ethoxybenzamide
CID 46590246
[2-(phenylcarbamoyl)phenyl] 3-methoxybenzoate
CID 837711
2-methoxy-N-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]benzamide
CID 18224632
1-(4-chlorophenyl)-3-[(2,4-dimethoxyphenyl)methyl]urea
CID 110774913
N-[(2,4-dimethoxyphenyl)methyl]-2-iodo-3-methylbenzamide
CID 46453624
2-ethoxy-N-(4-methoxyphenyl)benzamide
CID 5019237
2,4-dimethoxy-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide
CID 51332897
2-(2,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)acetamide
CID 9403807
N-(4-methoxyphenyl)-2-[[2-(2-methoxyphenyl)acetyl]amino]benzamide
CID 2975281
N-[(2,4-dimethoxyphenyl)methyl]-3-[(2-phenylacetyl)amino]propanamide
CID 46590301
(2,4-dimethoxyphenyl)methylurea
CID 53362457

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of [2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate (CID 88580429) is [2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for [2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for [2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate is COc1ccc(CNC(=O)Oc2ccccc2C(=O)Nc2ccc(CS)cc2)c(OC)c1.
What is the InChIKey of [2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is STMDIFQRMWYUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-29-19-12-9-17(22(13-19)30-2)14-25-24(28)31-21-6-4-3-5-20(21)23(27)26-18-10-7-16(15-32)8-11-18/h3-13,32H,14-15H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of [2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate?
[2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 452.53 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(sulfanylmethyl)phenyl]carbamoyl]phenyl] N-[(2,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 88580429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).