1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea

C15H23ClN2S — CID 8007946

IUPAC1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea
SMILESCCCCC[C@@H](C)NC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C15H23ClN2S/c1-4-5-6-8-11(2)17-15(19)18-14-10-7-9-13(16)12(14)3/h7,9-11H,4-6,8H2,1-3H3,(H2,17,18,19)/t11-/m1/s1
InChIKeyYQJXVAFXKCQNFS-LLVKDONJSA-N
MW298.88 g/mol
LogP4.90
Rot. Bonds6

About 1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea

1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea (PubChem CID 8007946) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea
PubChem CID8007946
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea
SMILESCCCCC[C@@H](C)NC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C15H23ClN2S/c1-4-5-6-8-11(2)17-15(19)18-14-10-7-9-13(16)12(14)3/h7,9-11H,4-6,8H2,1-3H3,(H2,17,18,19)/t11-/m1/s1
InChIKeyYQJXVAFXKCQNFS-LLVKDONJSA-N
XLogP4.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 54.90
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-[(2R)-pentan-2-yl]thiourea
CID 8618280
1-(3-chloro-2-methylphenyl)-3-dodecylthiourea
CID 19651379
1-(3-chloro-2-methylphenyl)-3-heptylthiourea
CID 19650849
1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea
CID 19652308
1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea
CID 17283534
1-(2-fluorophenyl)-3-heptan-2-ylthiourea
CID 19650921
1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3753284
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19650949
1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
CID 19653149
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
CID 8619676

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea (CID 8007946) is 1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea is CCCCC[C@@H](C)NC(=S)Nc1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea?
The InChIKey is YQJXVAFXKCQNFS-LLVKDONJSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-4-5-6-8-11(2)17-15(19)18-14-10-7-9-13(16)12(14)3/h7,9-11H,4-6,8H2,1-3H3,(H2,17,18,19)/t11-/m1/s1.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea has a molecular weight of 298.88 g/mol, XLogP of 4.90, 6 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-[(2R)-heptan-2-yl]thiourea is sourced from PubChem (CID 8007946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).