1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea

C19H21N3OS — CID 100677333

IUPAC1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea
SMILESCOc1ccc(CCCNC(=S)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C19H21N3OS/c1-23-18-10-6-15(7-11-18)3-2-14-21-19(24)22-17-8-4-16(5-9-17)12-13-20/h4-11H,2-3,12,14H2,1H3,(H2,21,22,24)
InChIKeyVIPCEFZEPWRMLG-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.68
Rot. Bonds7

About 1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea

1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea (PubChem CID 100677333) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea
PubChem CID100677333
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea
SMILESCOc1ccc(CCCNC(=S)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C19H21N3OS/c1-23-18-10-6-15(7-11-18)3-2-14-21-19(24)22-17-8-4-16(5-9-17)12-13-20/h4-11H,2-3,12,14H2,1H3,(H2,21,22,24)
InChIKeyVIPCEFZEPWRMLG-UHFFFAOYSA-N
XLogP3.68
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662
1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100677810
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579870
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677572
1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630399
1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591068
1-[3-(4-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100677856
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649925
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100591769

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea (CID 100677333) is 1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea is COc1ccc(CCCNC(=S)Nc2ccc(CC#N)cc2)cc1.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea?
The InChIKey is VIPCEFZEPWRMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-23-18-10-6-15(7-11-18)3-2-14-21-19(24)22-17-8-4-16(5-9-17)12-13-20/h4-11H,2-3,12,14H2,1H3,(H2,21,22,24).
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea?
1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea has a molecular weight of 339.46 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea is sourced from PubChem (CID 100677333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).