1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea

C13H20N4S2 — CID 3682558

IUPAC1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea
SMILESCNC(=S)Nc1c(C)cc(C)c(NC(=S)NC)c1C
InChIInChI=1S/C13H20N4S2/c1-7-6-8(2)11(17-13(19)15-5)9(3)10(7)16-12(18)14-4/h6H,1-5H3,(H2,14,16,18)(H2,15,17,19)
InChIKeyWKSKZBWIOPYSAQ-UHFFFAOYSA-N
MW296.47 g/mol
LogP2.44
Rot. Bonds2

About 1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea

1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea (PubChem CID 3682558) has the molecular formula C13H20N4S2 and a molecular weight of 296.47 g/mol. Its IUPAC name is 1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea
PubChem CID3682558
Molecular FormulaC13H20N4S2
Molecular Weight296.47 g/mol
Exact Mass296.11
IUPAC Name1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea
SMILESCNC(=S)Nc1c(C)cc(C)c(NC(=S)NC)c1C
InChIInChI=1S/C13H20N4S2/c1-7-6-8(2)11(17-13(19)15-5)9(3)10(7)16-12(18)14-4/h6H,1-5H3,(H2,14,16,18)(H2,15,17,19)
InChIKeyWKSKZBWIOPYSAQ-UHFFFAOYSA-N
XLogP2.44
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.47
LogP ≤ 52.44
H-Bond Donors ≤ 54
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 1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea?
The IUPAC name of 1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea (CID 3682558) is 1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea?
The canonical SMILES for 1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea is CNC(=S)Nc1c(C)cc(C)c(NC(=S)NC)c1C.
What is the InChIKey of 1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea?
The InChIKey is WKSKZBWIOPYSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S2/c1-7-6-8(2)11(17-13(19)15-5)9(3)10(7)16-12(18)14-4/h6H,1-5H3,(H2,14,16,18)(H2,15,17,19).
What are the key properties of 1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea?
1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea has a molecular weight of 296.47 g/mol, XLogP of 2.44, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2,4,6-trimethyl-3-(methylcarbamothioylamino)phenyl]thiourea is sourced from PubChem (CID 3682558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).