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

C21H36N2S — CID 19651364

IUPAC1-dodecyl-3-(4-ethylphenyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)Nc1ccc(CC)cc1
InChIInChI=1S/C21H36N2S/c1-3-5-6-7-8-9-10-11-12-13-18-22-21(24)23-20-16-14-19(4-2)15-17-20/h14-17H,3-13,18H2,1-2H3,(H2,22,23,24)
InChIKeyJUJBVYLVPOAVMO-UHFFFAOYSA-N
MW348.60 g/mol
LogP6.46
Rot. Bonds13

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

1-dodecyl-3-(4-ethylphenyl)thiourea (PubChem CID 19651364) has the molecular formula C21H36N2S and a molecular weight of 348.60 g/mol. Its IUPAC name is 1-dodecyl-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-dodecyl-3-(4-ethylphenyl)thiourea
PubChem CID19651364
Molecular FormulaC21H36N2S
Molecular Weight348.60 g/mol
Exact Mass348.26
IUPAC Name1-dodecyl-3-(4-ethylphenyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)Nc1ccc(CC)cc1
InChIInChI=1S/C21H36N2S/c1-3-5-6-7-8-9-10-11-12-13-18-22-21(24)23-20-16-14-19(4-2)15-17-20/h14-17H,3-13,18H2,1-2H3,(H2,22,23,24)
InChIKeyJUJBVYLVPOAVMO-UHFFFAOYSA-N
XLogP6.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-dodecyl-3-(4-methylsulfonylphenyl)thiourea
CID 122437166
1-[(Z)-octadec-9-enyl]-3-phenylthiourea
CID 155242561
1-(4-butan-2-ylphenyl)-3-hexylthiourea
CID 19650766
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547
1-decyl-3-(4-sulfamoylphenyl)thiourea
CID 19651236
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
CID 20787837
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-dodecyl-3-(4-ethylphenyl)thiourea (CID 19651364) is 1-dodecyl-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-dodecyl-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-dodecyl-3-(4-ethylphenyl)thiourea is CCCCCCCCCCCCNC(=S)Nc1ccc(CC)cc1.
What is the InChIKey of 1-dodecyl-3-(4-ethylphenyl)thiourea?
The InChIKey is JUJBVYLVPOAVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2S/c1-3-5-6-7-8-9-10-11-12-13-18-22-21(24)23-20-16-14-19(4-2)15-17-20/h14-17H,3-13,18H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-dodecyl-3-(4-ethylphenyl)thiourea?
1-dodecyl-3-(4-ethylphenyl)thiourea has a molecular weight of 348.60 g/mol, XLogP of 6.46, 13 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 19651364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).