1,1-dimethyl-3-(2-methylphenyl)thiourea

C10H14N2S — CID 4071901

IUPAC1,1-dimethyl-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N(C)C
InChIInChI=1S/C10H14N2S/c1-8-6-4-5-7-9(8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13)
InChIKeyCVEXTBNTGSXEQS-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.25
Rot. Bonds1

About 1,1-dimethyl-3-(2-methylphenyl)thiourea

1,1-dimethyl-3-(2-methylphenyl)thiourea (PubChem CID 4071901) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 1,1-dimethyl-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-(2-methylphenyl)thiourea
PubChem CID4071901
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name1,1-dimethyl-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N(C)C
InChIInChI=1S/C10H14N2S/c1-8-6-4-5-7-9(8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13)
InChIKeyCVEXTBNTGSXEQS-UHFFFAOYSA-N
XLogP2.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(2-methylphenyl)thiourea?
The IUPAC name of 1,1-dimethyl-3-(2-methylphenyl)thiourea (CID 4071901) is 1,1-dimethyl-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1,1-dimethyl-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1,1-dimethyl-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-(2-methylphenyl)thiourea?
The InChIKey is CVEXTBNTGSXEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c1-8-6-4-5-7-9(8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13).
What are the key properties of 1,1-dimethyl-3-(2-methylphenyl)thiourea?
1,1-dimethyl-3-(2-methylphenyl)thiourea has a molecular weight of 194.30 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 4071901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).