1-(3-chloro-2-methylphenyl)-3-heptylthiourea

C15H23ClN2S — CID 19650849

IUPAC1-(3-chloro-2-methylphenyl)-3-heptylthiourea
SMILESCCCCCCCNC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C15H23ClN2S/c1-3-4-5-6-7-11-17-15(19)18-14-10-8-9-13(16)12(14)2/h8-10H,3-7,11H2,1-2H3,(H2,17,18,19)
InChIKeyDYLYIAUDSLKPBW-UHFFFAOYSA-N
MW298.88 g/mol
LogP4.91
Rot. Bonds7

About 1-(3-chloro-2-methylphenyl)-3-heptylthiourea

1-(3-chloro-2-methylphenyl)-3-heptylthiourea (PubChem CID 19650849) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-heptylthiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-heptylthiourea
PubChem CID19650849
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name1-(3-chloro-2-methylphenyl)-3-heptylthiourea
SMILESCCCCCCCNC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C15H23ClN2S/c1-3-4-5-6-7-11-17-15(19)18-14-10-8-9-13(16)12(14)2/h8-10H,3-7,11H2,1-2H3,(H2,17,18,19)
InChIKeyDYLYIAUDSLKPBW-UHFFFAOYSA-N
XLogP4.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 54.91
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-(3-chloro-2-methylphenyl)-3-dodecylthiourea
CID 19651379
1-(2-chlorophenyl)-3-nonylthiourea
CID 19651087
1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea
CID 8656190
1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 8668575
1-(2-bromo-3-chlorophenyl)-3-butylthiourea
CID 103478734
1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea
CID 8007946
3-chloro-2-methyl-N-octylaniline
CID 43129192
1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 8562133
1-(2,5-dichlorophenyl)-3-heptylthiourea
CID 19650844
1-(2,4-dichlorophenyl)-3-octylthiourea
CID 17262672
1-(2-ethylphenyl)-3-nonylthiourea
CID 19651096
4-N-(3-chloro-2-methylphenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149844

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-heptylthiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-heptylthiourea (CID 19650849) is 1-(3-chloro-2-methylphenyl)-3-heptylthiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-heptylthiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-heptylthiourea is CCCCCCCNC(=S)Nc1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-heptylthiourea?
The InChIKey is DYLYIAUDSLKPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-3-4-5-6-7-11-17-15(19)18-14-10-8-9-13(16)12(14)2/h8-10H,3-7,11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-heptylthiourea?
1-(3-chloro-2-methylphenyl)-3-heptylthiourea has a molecular weight of 298.88 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-heptylthiourea is sourced from PubChem (CID 19650849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).