1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea

C18H21N3O2S2 — CID 9478897

IUPAC1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)[C@@H](C)Sc2ccccc2)cc1
InChIInChI=1S/C18H21N3O2S2/c1-13(25-16-6-4-3-5-7-16)17(22)20-21-18(24)19-12-14-8-10-15(23-2)11-9-14/h3-11,13H,12H2,1-2H3,(H,20,22)(H2,19,21,24)/t13-/m1/s1
InChIKeyDVKGHHGBQUXOTD-CYBMUJFWSA-N
MW375.52 g/mol
LogP2.87
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea

1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea (PubChem CID 9478897) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea
PubChem CID9478897
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)[C@@H](C)Sc2ccccc2)cc1
InChIInChI=1S/C18H21N3O2S2/c1-13(25-16-6-4-3-5-7-16)17(22)20-21-18(24)19-12-14-8-10-15(23-2)11-9-14/h3-11,13H,12H2,1-2H3,(H,20,22)(H2,19,21,24)/t13-/m1/s1
InChIKeyDVKGHHGBQUXOTD-CYBMUJFWSA-N
XLogP2.87
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.87
H-Bond Donors ≤ 53
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

(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907417
[(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 35903882
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 9063465
1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8767826
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
(2S)-N-(4-methoxyphenyl)-2-phenylsulfanylpropanamide
CID 875705
1-anilino-3-[(4-methoxyphenyl)methyl]thiourea
CID 4850556
1-[(4-chlorophenyl)methyl]-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
CID 2956706
1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 9478975
3,5-dimethoxy-N'-[(2R)-2-phenylsulfanylpropanoyl]benzohydrazide
CID 9496112

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea (CID 9478897) is 1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea is COc1ccc(CNC(=S)NNC(=O)[C@@H](C)Sc2ccccc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea?
The InChIKey is DVKGHHGBQUXOTD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N3O2S2/c1-13(25-16-6-4-3-5-7-16)17(22)20-21-18(24)19-12-14-8-10-15(23-2)11-9-14/h3-11,13H,12H2,1-2H3,(H,20,22)(H2,19,21,24)/t13-/m1/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea has a molecular weight of 375.52 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea is sourced from PubChem (CID 9478897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).