1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea

C14H21ClN2OS — CID 3732610

IUPAC1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea
SMILESCCCOCCCNC(=S)Nc1ccc(C)cc1Cl
InChIInChI=1S/C14H21ClN2OS/c1-3-8-18-9-4-7-16-14(19)17-13-6-5-11(2)10-12(13)15/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,19)
InChIKeyYYUPGQFGSCJUQG-UHFFFAOYSA-N
MW300.85 g/mol
LogP3.75
Rot. Bonds7

About 1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea

1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea (PubChem CID 3732610) has the molecular formula C14H21ClN2OS and a molecular weight of 300.85 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea
PubChem CID3732610
Molecular FormulaC14H21ClN2OS
Molecular Weight300.85 g/mol
Exact Mass300.11
IUPAC Name1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea
SMILESCCCOCCCNC(=S)Nc1ccc(C)cc1Cl
InChIInChI=1S/C14H21ClN2OS/c1-3-8-18-9-4-7-16-14(19)17-13-6-5-11(2)10-12(13)15/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,19)
InChIKeyYYUPGQFGSCJUQG-UHFFFAOYSA-N
XLogP3.75
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 53.75
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-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea
CID 3732549
1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
CID 3419459
1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 116509706
1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea
CID 71589910
1-(4-bromo-2-chlorophenyl)-3-undecylthiourea
CID 19651304
1-(4-bromo-2-chlorophenyl)-3-octylthiourea
CID 19651039
1-(2-chloro-4-methylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 17312825
1-(2,4-dichlorophenyl)-3-octylthiourea
CID 17262672
1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
CID 20787837
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
methyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate
CID 3859397
1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 113231125

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea (CID 3732610) is 1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea is CCCOCCCNC(=S)Nc1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea?
The InChIKey is YYUPGQFGSCJUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-3-8-18-9-4-7-16-14(19)17-13-6-5-11(2)10-12(13)15/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea?
1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea has a molecular weight of 300.85 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea is sourced from PubChem (CID 3732610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).