1-dodecyl-3-(4-methoxyphenyl)thiourea

C20H34N2OS — CID 19651361

IUPAC1-dodecyl-3-(4-methoxyphenyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)Nc1ccc(OC)cc1
InChIInChI=1S/C20H34N2OS/c1-3-4-5-6-7-8-9-10-11-12-17-21-20(24)22-18-13-15-19(23-2)16-14-18/h13-16H,3-12,17H2,1-2H3,(H2,21,22,24)
InChIKeyMNZSRRQHOSCGPF-UHFFFAOYSA-N
MW350.57 g/mol
LogP5.90
Rot. Bonds13

About 1-dodecyl-3-(4-methoxyphenyl)thiourea

1-dodecyl-3-(4-methoxyphenyl)thiourea (PubChem CID 19651361) has the molecular formula C20H34N2OS and a molecular weight of 350.57 g/mol. Its IUPAC name is 1-dodecyl-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-dodecyl-3-(4-methoxyphenyl)thiourea
PubChem CID19651361
Molecular FormulaC20H34N2OS
Molecular Weight350.57 g/mol
Exact Mass350.24
IUPAC Name1-dodecyl-3-(4-methoxyphenyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)Nc1ccc(OC)cc1
InChIInChI=1S/C20H34N2OS/c1-3-4-5-6-7-8-9-10-11-12-17-21-20(24)22-18-13-15-19(23-2)16-14-18/h13-16H,3-12,17H2,1-2H3,(H2,21,22,24)
InChIKeyMNZSRRQHOSCGPF-UHFFFAOYSA-N
XLogP5.90
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
1-(2,4-dimethoxyphenyl)-3-undecylthiourea
CID 19651293
1-(2,4-dimethoxyphenyl)-3-octylthiourea
CID 4299563
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-dodecyl-3-(4-methoxyphenyl)thiourea (CID 19651361) is 1-dodecyl-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-dodecyl-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-dodecyl-3-(4-methoxyphenyl)thiourea is CCCCCCCCCCCCNC(=S)Nc1ccc(OC)cc1.
What is the InChIKey of 1-dodecyl-3-(4-methoxyphenyl)thiourea?
The InChIKey is MNZSRRQHOSCGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2OS/c1-3-4-5-6-7-8-9-10-11-12-17-21-20(24)22-18-13-15-19(23-2)16-14-18/h13-16H,3-12,17H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-dodecyl-3-(4-methoxyphenyl)thiourea?
1-dodecyl-3-(4-methoxyphenyl)thiourea has a molecular weight of 350.57 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 19651361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).