1-(5-chloro-2-methylphenyl)-3-methylthiourea

C9H11ClN2S — CID 2252731

IUPAC1-(5-chloro-2-methylphenyl)-3-methylthiourea
SMILESCNC(=S)Nc1cc(Cl)ccc1C
InChIInChI=1S/C9H11ClN2S/c1-6-3-4-7(10)5-8(6)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13)
InChIKeyKAUUWJADQSSQNX-UHFFFAOYSA-N
MW214.72 g/mol
LogP2.56
Rot. Bonds1

About 1-(5-chloro-2-methylphenyl)-3-methylthiourea

1-(5-chloro-2-methylphenyl)-3-methylthiourea (PubChem CID 2252731) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-methylthiourea
PubChem CID2252731
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Name1-(5-chloro-2-methylphenyl)-3-methylthiourea
SMILESCNC(=S)Nc1cc(Cl)ccc1C
InChIInChI=1S/C9H11ClN2S/c1-6-3-4-7(10)5-8(6)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13)
InChIKeyKAUUWJADQSSQNX-UHFFFAOYSA-N
XLogP2.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 52.56
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-(5-chloro-2-methylphenyl)-3-propylthiourea
CID 6992117
1-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564
1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)thiourea
CID 19686283
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
CID 6481333
1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea
CID 17284178
1-(5-chloro-2-methylphenyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 19686024
1-(5-chloro-2-methylphenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 17283684
1-(4-chloro-2-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 46924150
N-[(5-chloro-2-methylphenyl)carbamothioyl]pentanamide
CID 19187754
5-chloro-2-(methylcarbamothioylamino)benzoic acid
CID 91687135
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide
CID 2796884

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-methylthiourea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-methylthiourea (CID 2252731) is 1-(5-chloro-2-methylphenyl)-3-methylthiourea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-methylthiourea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-methylthiourea is CNC(=S)Nc1cc(Cl)ccc1C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-methylthiourea?
The InChIKey is KAUUWJADQSSQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S/c1-6-3-4-7(10)5-8(6)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-methylthiourea?
1-(5-chloro-2-methylphenyl)-3-methylthiourea has a molecular weight of 214.72 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-methylthiourea is sourced from PubChem (CID 2252731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).