1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea

C11H16N4S2 — CID 4276839

IUPAC1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea
SMILESCNC(=S)Nc1cccc(NC(=S)NC)c1C
InChIInChI=1S/C11H16N4S2/c1-7-8(14-10(16)12-2)5-4-6-9(7)15-11(17)13-3/h4-6H,1-3H3,(H2,12,14,16)(H2,13,15,17)
InChIKeyHJTOXAADZNKYOZ-UHFFFAOYSA-N
MW268.41 g/mol
LogP1.83
Rot. Bonds2

About 1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea

1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea (PubChem CID 4276839) has the molecular formula C11H16N4S2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea
PubChem CID4276839
Molecular FormulaC11H16N4S2
Molecular Weight268.41 g/mol
Exact Mass268.08
IUPAC Name1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea
SMILESCNC(=S)Nc1cccc(NC(=S)NC)c1C
InChIInChI=1S/C11H16N4S2/c1-7-8(14-10(16)12-2)5-4-6-9(7)15-11(17)13-3/h4-6H,1-3H3,(H2,12,14,16)(H2,13,15,17)
InChIKeyHJTOXAADZNKYOZ-UHFFFAOYSA-N
XLogP1.83
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-methylphenyl)-3-methylthiourea
CID 103638933
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(2-hydroxy-3-methylphenyl)-3-methylthiourea
CID 131089096
ethane;1-methyl-3-(2-methylphenyl)thiourea
CID 90811934
1-(2-bromo-3-methylphenyl)-3-methylthiourea
CID 89328115
1-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198
1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea
CID 5073311
1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364922
1-(2-fluoro-5-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364863
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
1-(2-hydroxy-5-methylphenyl)-3-methylthiourea
CID 12751497
N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide
CID 46760838

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea?
The IUPAC name of 1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea (CID 4276839) is 1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea is CNC(=S)Nc1cccc(NC(=S)NC)c1C.
What is the InChIKey of 1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea?
The InChIKey is HJTOXAADZNKYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S2/c1-7-8(14-10(16)12-2)5-4-6-9(7)15-11(17)13-3/h4-6H,1-3H3,(H2,12,14,16)(H2,13,15,17).
What are the key properties of 1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea?
1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea has a molecular weight of 268.41 g/mol, XLogP of 1.83, 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-methyl-3-(methylcarbamothioylamino)phenyl]thiourea is sourced from PubChem (CID 4276839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).