1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea

C18H29ClN2OS — CID 3585678

IUPAC1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea
SMILESCCCCC(CC)COCCCNC(=S)Nc1ccccc1Cl
InChIInChI=1S/C18H29ClN2OS/c1-3-5-9-15(4-2)14-22-13-8-12-20-18(23)21-17-11-7-6-10-16(17)19/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H2,20,21,23)
InChIKeySYDWUHGYPLNDOY-UHFFFAOYSA-N
MW356.96 g/mol
LogP5.25
Rot. Bonds11

About 1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea

1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea (PubChem CID 3585678) has the molecular formula C18H29ClN2OS and a molecular weight of 356.96 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea
PubChem CID3585678
Molecular FormulaC18H29ClN2OS
Molecular Weight356.96 g/mol
Exact Mass356.17
IUPAC Name1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea
SMILESCCCCC(CC)COCCCNC(=S)Nc1ccccc1Cl
InChIInChI=1S/C18H29ClN2OS/c1-3-5-9-15(4-2)14-22-13-8-12-20-18(23)21-17-11-7-6-10-16(17)19/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H2,20,21,23)
InChIKeySYDWUHGYPLNDOY-UHFFFAOYSA-N
XLogP5.25
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.96
LogP ≤ 55.25
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-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea
CID 3724637
1-(2-chlorophenyl)-3-nonylthiourea
CID 19651087
1-(2,6-dichlorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea
CID 3676115
1-(3-butoxypropyl)-3-(2-chlorophenyl)urea
CID 78793865
1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea
CID 3671941
1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea
CID 100704229
1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea
CID 3732610
dimethyl 5-[3-(2-ethylhexoxy)propylcarbamoylamino]benzene-1,3-dicarboxylate
CID 5003240
1-(2-bromo-3-chlorophenyl)-3-butylthiourea
CID 103478734
1-(3-chloro-2-methylphenyl)-3-heptylthiourea
CID 19650849
1-(3-chloro-2-methylphenyl)-3-dodecylthiourea
CID 19651379
1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 8562133

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea (CID 3585678) is 1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea is CCCCC(CC)COCCCNC(=S)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea?
The InChIKey is SYDWUHGYPLNDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2OS/c1-3-5-9-15(4-2)14-22-13-8-12-20-18(23)21-17-11-7-6-10-16(17)19/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea?
1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea has a molecular weight of 356.96 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea is sourced from PubChem (CID 3585678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).