1-dodecyl-3-(2-ethoxyphenyl)thiourea

C21H36N2OS — CID 19651397

IUPAC1-dodecyl-3-(2-ethoxyphenyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)Nc1ccccc1OCC
InChIInChI=1S/C21H36N2OS/c1-3-5-6-7-8-9-10-11-12-15-18-22-21(25)23-19-16-13-14-17-20(19)24-4-2/h13-14,16-17H,3-12,15,18H2,1-2H3,(H2,22,23,25)
InChIKeySWFSVNWANVTMAZ-UHFFFAOYSA-N
MW364.60 g/mol
LogP6.29
Rot. Bonds14

About 1-dodecyl-3-(2-ethoxyphenyl)thiourea

1-dodecyl-3-(2-ethoxyphenyl)thiourea (PubChem CID 19651397) has the molecular formula C21H36N2OS and a molecular weight of 364.60 g/mol. Its IUPAC name is 1-dodecyl-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-dodecyl-3-(2-ethoxyphenyl)thiourea
PubChem CID19651397
Molecular FormulaC21H36N2OS
Molecular Weight364.60 g/mol
Exact Mass364.25
IUPAC Name1-dodecyl-3-(2-ethoxyphenyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)Nc1ccccc1OCC
InChIInChI=1S/C21H36N2OS/c1-3-5-6-7-8-9-10-11-12-15-18-22-21(25)23-19-16-13-14-17-20(19)24-4-2/h13-14,16-17H,3-12,15,18H2,1-2H3,(H2,22,23,25)
InChIKeySWFSVNWANVTMAZ-UHFFFAOYSA-N
XLogP6.29
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 56.29
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-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
pentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate
CID 3736151
1-(2-ethoxyphenyl)-3-[3-(furan-2-yl)propyl]thiourea
CID 100756038
1-(2-ethylphenyl)-3-nonylthiourea
CID 19651096
1-(2-chlorophenyl)-3-nonylthiourea
CID 19651087
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100703277
2-ethoxy-N-nonylaniline
CID 43129179
1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 3837590
N-(6-aminohexyl)-N'-(2-ethoxyphenyl)oxamide
CID 19766776
1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea
CID 100614954
1-(2-ethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652810
N-(2-ethoxyphenyl)octanamide
CID 4158866

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-dodecyl-3-(2-ethoxyphenyl)thiourea (CID 19651397) is 1-dodecyl-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-dodecyl-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-dodecyl-3-(2-ethoxyphenyl)thiourea is CCCCCCCCCCCCNC(=S)Nc1ccccc1OCC.
What is the InChIKey of 1-dodecyl-3-(2-ethoxyphenyl)thiourea?
The InChIKey is SWFSVNWANVTMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2OS/c1-3-5-6-7-8-9-10-11-12-15-18-22-21(25)23-19-16-13-14-17-20(19)24-4-2/h13-14,16-17H,3-12,15,18H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-dodecyl-3-(2-ethoxyphenyl)thiourea?
1-dodecyl-3-(2-ethoxyphenyl)thiourea has a molecular weight of 364.60 g/mol, XLogP of 6.29, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 19651397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).