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

C13H19ClN2S — CID 8618280

IUPAC1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea
SMILESCCC[C@@H](C)NC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C13H19ClN2S/c1-4-6-9(2)15-13(17)16-12-8-5-7-11(14)10(12)3/h5,7-9H,4,6H2,1-3H3,(H2,15,16,17)/t9-/m1/s1
InChIKeyJWNXDRFOFKCISN-SECBINFHSA-N
MW270.83 g/mol
LogP4.12
Rot. Bonds4

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

1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea (PubChem CID 8618280) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea
PubChem CID8618280
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea
SMILESCCC[C@@H](C)NC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C13H19ClN2S/c1-4-6-9(2)15-13(17)16-12-8-5-7-11(14)10(12)3/h5,7-9H,4,6H2,1-3H3,(H2,15,16,17)/t9-/m1/s1
InChIKeyJWNXDRFOFKCISN-SECBINFHSA-N
XLogP4.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea
CID 8007946
1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea
CID 19652308
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-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
CID 8619676
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea
CID 8676120
1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea
CID 8677480
1-(3-chloro-2-methylphenyl)-3-dodecylthiourea
CID 19651379
1-(3-chloro-2-methylphenyl)-3-heptylthiourea
CID 19650849
N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
CID 916614
1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea
CID 4036004

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea (CID 8618280) is 1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea is CCC[C@@H](C)NC(=S)Nc1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea?
The InChIKey is JWNXDRFOFKCISN-SECBINFHSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-4-6-9(2)15-13(17)16-12-8-5-7-11(14)10(12)3/h5,7-9H,4,6H2,1-3H3,(H2,15,16,17)/t9-/m1/s1.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea has a molecular weight of 270.83 g/mol, XLogP of 4.12, 4 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)-pentan-2-yl]thiourea is sourced from PubChem (CID 8618280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).