[(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea

C19H23N5O3S — CID 35903882

IUPAC[(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
SMILESCOc1ccc(CNC(=S)NNC(=O)[C@@H](Cc2ccccc2)NC(N)=O)cc1
InChIInChI=1S/C19H23N5O3S/c1-27-15-9-7-14(8-10-15)12-21-19(28)24-23-17(25)16(22-18(20)26)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,23,25)(H3,20,22,26)(H2,21,24,28)/t16-/m1/s1
InChIKeyAAZQBOTZVRPAPS-MRXNPFEDSA-N
MW401.49 g/mol
LogP0.97
Rot. Bonds7

About [(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea

[(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea (PubChem CID 35903882) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is [(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name[(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
PubChem CID35903882
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name[(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
SMILESCOc1ccc(CNC(=S)NNC(=O)[C@@H](Cc2ccccc2)NC(N)=O)cc1
InChIInChI=1S/C19H23N5O3S/c1-27-15-9-7-14(8-10-15)12-21-19(28)24-23-17(25)16(22-18(20)26)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,23,25)(H3,20,22,26)(H2,21,24,28)/t16-/m1/s1
InChIKeyAAZQBOTZVRPAPS-MRXNPFEDSA-N
XLogP0.97
TPSA117.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea
CID 9478897
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575313
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
2-(carbamoylamino)-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 18164481
1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 9478975
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
1-[[2-(2-methoxyphenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8654807
benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 130394596
1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8767826
1-anilino-3-[(4-methoxyphenyl)methyl]thiourea
CID 4850556

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea?
The IUPAC name of [(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea (CID 35903882) is [(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea.
What is the SMILES notation for [(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea?
The canonical SMILES for [(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea is COc1ccc(CNC(=S)NNC(=O)[C@@H](Cc2ccccc2)NC(N)=O)cc1.
What is the InChIKey of [(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea?
The InChIKey is AAZQBOTZVRPAPS-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-27-15-9-7-14(8-10-15)12-21-19(28)24-23-17(25)16(22-18(20)26)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,23,25)(H3,20,22,26)(H2,21,24,28)/t16-/m1/s1.
What are the key properties of [(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea?
[(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea has a molecular weight of 401.49 g/mol, XLogP of 0.97, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 35903882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).