1,3-dimethyl-1-phenylthiourea

C9H12N2S — CID 852750

IUPAC1,3-dimethyl-1-phenylthiourea
SMILESCNC(=S)N(C)c1ccccc1
InChIInChI=1S/C9H12N2S/c1-10-9(12)11(2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)
InChIKeyXOERABXRVAVTCE-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.63
Rot. Bonds1

About 1,3-dimethyl-1-phenylthiourea

1,3-dimethyl-1-phenylthiourea (PubChem CID 852750) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 1,3-dimethyl-1-phenylthiourea.

Molecular Properties

Compound Name1,3-dimethyl-1-phenylthiourea
PubChem CID852750
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name1,3-dimethyl-1-phenylthiourea
SMILESCNC(=S)N(C)c1ccccc1
InChIInChI=1S/C9H12N2S/c1-10-9(12)11(2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)
InChIKeyXOERABXRVAVTCE-UHFFFAOYSA-N
XLogP1.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.63
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 1,3-dimethyl-1-phenylthiourea?
The IUPAC name of 1,3-dimethyl-1-phenylthiourea (CID 852750) is 1,3-dimethyl-1-phenylthiourea.
What is the SMILES notation for 1,3-dimethyl-1-phenylthiourea?
The canonical SMILES for 1,3-dimethyl-1-phenylthiourea is CNC(=S)N(C)c1ccccc1.
What is the InChIKey of 1,3-dimethyl-1-phenylthiourea?
The InChIKey is XOERABXRVAVTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-10-9(12)11(2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12).
What are the key properties of 1,3-dimethyl-1-phenylthiourea?
1,3-dimethyl-1-phenylthiourea has a molecular weight of 180.28 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-phenylthiourea is sourced from PubChem (CID 852750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).