[methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea

C11H16N2OS2 — CID 58206005

IUPAC[methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea
SMILESCc1ccc(C(C)S(C)(=O)=NC(N)=S)cc1
InChIInChI=1S/C11H16N2OS2/c1-8-4-6-10(7-5-8)9(2)16(3,14)13-11(12)15/h4-7,9H,1-3H3,(H2,12,15)
InChIKeyZROLDXRENZNTHS-UHFFFAOYSA-N
MW256.40 g/mol
LogP2.40
Rot. Bonds2

About [methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea

[methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea (PubChem CID 58206005) has the molecular formula C11H16N2OS2 and a molecular weight of 256.40 g/mol. Its IUPAC name is [methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea.

Molecular Properties

Compound Name[methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea
PubChem CID58206005
Molecular FormulaC11H16N2OS2
Molecular Weight256.40 g/mol
Exact Mass256.07
IUPAC Name[methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea
SMILESCc1ccc(C(C)S(C)(=O)=NC(N)=S)cc1
InChIInChI=1S/C11H16N2OS2/c1-8-4-6-10(7-5-8)9(2)16(3,14)13-11(12)15/h4-7,9H,1-3H3,(H2,12,15)
InChIKeyZROLDXRENZNTHS-UHFFFAOYSA-N
XLogP2.40
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea?
The IUPAC name of [methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea (CID 58206005) is [methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea.
What is the SMILES notation for [methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea?
The canonical SMILES for [methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea is Cc1ccc(C(C)S(C)(=O)=NC(N)=S)cc1.
What is the InChIKey of [methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea?
The InChIKey is ZROLDXRENZNTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS2/c1-8-4-6-10(7-5-8)9(2)16(3,14)13-11(12)15/h4-7,9H,1-3H3,(H2,12,15).
What are the key properties of [methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea?
[methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea has a molecular weight of 256.40 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea is sourced from PubChem (CID 58206005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).