1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea

C14H22N2O3S — CID 51390311

IUPAC1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N[C@@H](C)c1cc(OC)ccc1OC
InChIInChI=1S/C14H22N2O3S/c1-10(16-14(20)15-7-8-17-2)12-9-11(18-3)5-6-13(12)19-4/h5-6,9-10H,7-8H2,1-4H3,(H2,15,16,20)/t10-/m0/s1
InChIKeyCUNMPILKGIOHFQ-JTQLQIEISA-N
MW298.41 g/mol
LogP1.88
Rot. Bonds7

About 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea

1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea (PubChem CID 51390311) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea
PubChem CID51390311
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N[C@@H](C)c1cc(OC)ccc1OC
InChIInChI=1S/C14H22N2O3S/c1-10(16-14(20)15-7-8-17-2)12-9-11(18-3)5-6-13(12)19-4/h5-6,9-10H,7-8H2,1-4H3,(H2,15,16,20)/t10-/m0/s1
InChIKeyCUNMPILKGIOHFQ-JTQLQIEISA-N
XLogP1.88
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78912543
1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 27511459
2-[[[1-(2,5-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111378364
1-(2-methoxyethyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8724827
1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 1297366
1-(4-butan-2-ylphenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 2956234
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide
CID 55388792
1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea
CID 9096213
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxyethoxy)butanamide
CID 94463951
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3,4-dimethylbenzamide
CID 9477021
1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 9283837

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea (CID 51390311) is 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)N[C@@H](C)c1cc(OC)ccc1OC.
What is the InChIKey of 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is CUNMPILKGIOHFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10(16-14(20)15-7-8-17-2)12-9-11(18-3)5-6-13(12)19-4/h5-6,9-10H,7-8H2,1-4H3,(H2,15,16,20)/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea?
1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 298.41 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 51390311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).