ethane;1-methyl-3-(2-methylphenyl)thiourea

C11H18N2S — CID 90811934

IUPACethane;1-methyl-3-(2-methylphenyl)thiourea
SMILESCC.CNC(=S)Nc1ccccc1C
InChIInChI=1S/C9H12N2S.C2H6/c1-7-5-3-4-6-8(7)11-9(12)10-2;1-2/h3-6H,1-2H3,(H2,10,11,12);1-2H3
InChIKeyLSQZTSBBUVSUMX-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.94
Rot. Bonds1

About ethane;1-methyl-3-(2-methylphenyl)thiourea

ethane;1-methyl-3-(2-methylphenyl)thiourea (PubChem CID 90811934) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is ethane;1-methyl-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Nameethane;1-methyl-3-(2-methylphenyl)thiourea
PubChem CID90811934
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Nameethane;1-methyl-3-(2-methylphenyl)thiourea
SMILESCC.CNC(=S)Nc1ccccc1C
InChIInChI=1S/C9H12N2S.C2H6/c1-7-5-3-4-6-8(7)11-9(12)10-2;1-2/h3-6H,1-2H3,(H2,10,11,12);1-2H3
InChIKeyLSQZTSBBUVSUMX-UHFFFAOYSA-N
XLogP2.94
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.94
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-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
1-(2-hydroxy-3-methylphenyl)-3-methylthiourea
CID 131089096
1-(2-bromo-3-methylphenyl)-3-methylthiourea
CID 89328115
1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea
CID 4276839
N-[(2-methylphenyl)carbamothioyl]acetamide
CID 2791906
1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea
CID 5073311
1-benzhydryl-3-(2-methylphenyl)thiourea
CID 8615084
N-[(2-methylphenyl)carbamothioyl]propanamide
CID 884642
1-(3-bromo-2-methylphenyl)-3-methylthiourea
CID 103638933
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(5-chloro-2-methylphenyl)-3-methylthiourea
CID 2252731
N-[(2-methylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 797213

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3-(2-methylphenyl)thiourea?
The IUPAC name of ethane;1-methyl-3-(2-methylphenyl)thiourea (CID 90811934) is ethane;1-methyl-3-(2-methylphenyl)thiourea.
What is the SMILES notation for ethane;1-methyl-3-(2-methylphenyl)thiourea?
The canonical SMILES for ethane;1-methyl-3-(2-methylphenyl)thiourea is CC.CNC(=S)Nc1ccccc1C.
What is the InChIKey of ethane;1-methyl-3-(2-methylphenyl)thiourea?
The InChIKey is LSQZTSBBUVSUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S.C2H6/c1-7-5-3-4-6-8(7)11-9(12)10-2;1-2/h3-6H,1-2H3,(H2,10,11,12);1-2H3.
What are the key properties of ethane;1-methyl-3-(2-methylphenyl)thiourea?
ethane;1-methyl-3-(2-methylphenyl)thiourea has a molecular weight of 210.35 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 90811934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).