methyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate

C20H23N3O4S — CID 21438522

IUPACmethyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccc(Oc2ccccc2)cc1NC(=O)CC(C)C
InChIInChI=1S/C20H23N3O4S/c1-13(2)11-18(24)21-17-12-15(27-14-7-5-4-6-8-14)9-10-16(17)22-19(28)23-20(25)26-3/h4-10,12-13H,11H2,1-3H3,(H,21,24)(H2,22,23,25,28)
InChIKeyIRPHDMOFLMAFQZ-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.52
Rot. Bonds6

About methyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate

methyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate (PubChem CID 21438522) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is methyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate
PubChem CID21438522
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Namemethyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccc(Oc2ccccc2)cc1NC(=O)CC(C)C
InChIInChI=1S/C20H23N3O4S/c1-13(2)11-18(24)21-17-12-15(27-14-7-5-4-6-8-14)9-10-16(17)22-19(28)23-20(25)26-3/h4-10,12-13H,11H2,1-3H3,(H,21,24)(H2,22,23,25,28)
InChIKeyIRPHDMOFLMAFQZ-UHFFFAOYSA-N
XLogP4.52
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate
CID 13166500
methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate
CID 21451886
methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate
CID 57151450
methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 21412487
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816
N-[4-methoxy-2-(3-methylbutanoylamino)phenyl]-4-(3-methylbutanoylamino)benzamide
CID 17341352
methyl N-[[5-benzoyl-2-(4-chlorobutanoylamino)phenyl]carbamothioyl]carbamate
CID 13023189
methyl N-[[2-(hexanoylamino)-4-phenylsulfanylphenyl]carbamothioyl]carbamate
CID 21438488
methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine
CID 139194452
3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide
CID 17094034
N-[2,5-dimethoxy-4-[(2-phenylacetyl)amino]phenyl]-3-methylbutanamide
CID 1428034
propan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate
CID 21483073

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate?
The IUPAC name of methyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate (CID 21438522) is methyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate?
The canonical SMILES for methyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate is COC(=O)NC(=S)Nc1ccc(Oc2ccccc2)cc1NC(=O)CC(C)C.
What is the InChIKey of methyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate?
The InChIKey is IRPHDMOFLMAFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-13(2)11-18(24)21-17-12-15(27-14-7-5-4-6-8-14)9-10-16(17)22-19(28)23-20(25)26-3/h4-10,12-13H,11H2,1-3H3,(H,21,24)(H2,22,23,25,28).
What are the key properties of methyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate?
methyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate has a molecular weight of 401.49 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(3-methylbutanoylamino)-4-phenoxyphenyl]carbamothioyl]carbamate is sourced from PubChem (CID 21438522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).