1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea

C19H31ClN2OS — CID 3724637

IUPAC1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea
SMILESCCCCC(CC)COCCCNC(=S)Nc1ccc(Cl)cc1C
InChIInChI=1S/C19H31ClN2OS/c1-4-6-8-16(5-2)14-23-12-7-11-21-19(24)22-18-10-9-17(20)13-15(18)3/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H2,21,22,24)
InChIKeyZQHZBJFFSZVGNW-UHFFFAOYSA-N
MW370.99 g/mol
LogP5.56
Rot. Bonds11

About 1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea

1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea (PubChem CID 3724637) has the molecular formula C19H31ClN2OS and a molecular weight of 370.99 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea
PubChem CID3724637
Molecular FormulaC19H31ClN2OS
Molecular Weight370.99 g/mol
Exact Mass370.18
IUPAC Name1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea
SMILESCCCCC(CC)COCCCNC(=S)Nc1ccc(Cl)cc1C
InChIInChI=1S/C19H31ClN2OS/c1-4-6-8-16(5-2)14-23-12-7-11-21-19(24)22-18-10-9-17(20)13-15(18)3/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H2,21,22,24)
InChIKeyZQHZBJFFSZVGNW-UHFFFAOYSA-N
XLogP5.56
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.99
LogP ≤ 55.56
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-(2-chlorophenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea
CID 3585678
1-N-[3-(2-ethylhexoxy)propyl]-2-methylbenzene-1,4-diamine
CID 58596128
1-[3-(2-ethylhexoxy)propyl]-3-[2-methyl-5-(prop-1-en-2-ylcarbamoylamino)phenyl]urea
CID 89220522
1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 113218424
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570504
1-(2,6-dichlorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea
CID 3676115
1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea
CID 3732610
1-(2,4-dichlorophenyl)-3-octylthiourea
CID 17262672
2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide
CID 3812613
1-(5-chloro-2-methylphenyl)-3-propylthiourea
CID 6992117
1-butyl-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679933
1-(2,6-difluorophenyl)-3-[3-(2-ethylhexoxy)propyl]urea
CID 3671941

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea (CID 3724637) is 1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea is CCCCC(CC)COCCCNC(=S)Nc1ccc(Cl)cc1C.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea?
The InChIKey is ZQHZBJFFSZVGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN2OS/c1-4-6-8-16(5-2)14-23-12-7-11-21-19(24)22-18-10-9-17(20)13-15(18)3/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea?
1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea has a molecular weight of 370.99 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-[3-(2-ethylhexoxy)propyl]thiourea is sourced from PubChem (CID 3724637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).