1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea

C19H21N3O2S — CID 100579870

IUPAC1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
SMILESCOc1ccc(OC[C@H](C)NC(=S)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C19H21N3O2S/c1-14(13-24-18-9-7-17(23-2)8-10-18)21-19(25)22-16-5-3-15(4-6-16)11-12-20/h3-10,14H,11,13H2,1-2H3,(H2,21,22,25)/t14-/m0/s1
InChIKeyPZGZZKKYYRCKAC-AWEZNQCLSA-N
MW355.46 g/mol
LogP3.52
Rot. Bonds7

About 1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea

1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea (PubChem CID 100579870) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
PubChem CID100579870
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
SMILESCOc1ccc(OC[C@H](C)NC(=S)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C19H21N3O2S/c1-14(13-24-18-9-7-17(23-2)8-10-18)21-19(25)22-16-5-3-15(4-6-16)11-12-20/h3-10,14H,11,13H2,1-2H3,(H2,21,22,25)/t14-/m0/s1
InChIKeyPZGZZKKYYRCKAC-AWEZNQCLSA-N
XLogP3.52
TPSA66.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707948
1-(4-chlorophenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196943
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100580489
1-(3,4-dimethoxyphenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579748
1-(3,5-dimethylphenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196938
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100580772
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625
1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677333
1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 47511471
1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580130
1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100661906
1-(3-fluorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579956

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea (CID 100579870) is 1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea is COc1ccc(OC[C@H](C)NC(=S)Nc2ccc(CC#N)cc2)cc1.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea?
The InChIKey is PZGZZKKYYRCKAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-14(13-24-18-9-7-17(23-2)8-10-18)21-19(25)22-16-5-3-15(4-6-16)11-12-20/h3-10,14H,11,13H2,1-2H3,(H2,21,22,25)/t14-/m0/s1.
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea?
1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea has a molecular weight of 355.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 100579870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).