1-(methylamino)-3-(3-methylsulfanylphenyl)thiourea

C9H13N3S2 — CID 2731357

IUPAC1-(methylamino)-3-(3-methylsulfanylphenyl)thiourea
SMILESCNNC(=S)Nc1cccc(SC)c1
InChIInChI=1S/C9H13N3S2/c1-10-12-9(13)11-7-4-3-5-8(6-7)14-2/h3-6,10H,1-2H3,(H2,11,12,13)
InChIKeyMREIXTSZJNGSMD-UHFFFAOYSA-N
MW227.36 g/mol
LogP1.83
Rot. Bonds3

About 1-(methylamino)-3-(3-methylsulfanylphenyl)thiourea

1-(methylamino)-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 2731357) has the molecular formula C9H13N3S2 and a molecular weight of 227.36 g/mol. Its IUPAC name is 1-(methylamino)-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(methylamino)-3-(3-methylsulfanylphenyl)thiourea
PubChem CID2731357
Molecular FormulaC9H13N3S2
Molecular Weight227.36 g/mol
Exact Mass227.06
IUPAC Name1-(methylamino)-3-(3-methylsulfanylphenyl)thiourea
SMILESCNNC(=S)Nc1cccc(SC)c1
InChIInChI=1S/C9H13N3S2/c1-10-12-9(13)11-7-4-3-5-8(6-7)14-2/h3-6,10H,1-2H3,(H2,11,12,13)
InChIKeyMREIXTSZJNGSMD-UHFFFAOYSA-N
XLogP1.83
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(methylamino)-3-(3-methylsulfanylphenyl)thiourea (CID 2731357) is 1-(methylamino)-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(methylamino)-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(methylamino)-3-(3-methylsulfanylphenyl)thiourea is CNNC(=S)Nc1cccc(SC)c1.
What is the InChIKey of 1-(methylamino)-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is MREIXTSZJNGSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S2/c1-10-12-9(13)11-7-4-3-5-8(6-7)14-2/h3-6,10H,1-2H3,(H2,11,12,13).
What are the key properties of 1-(methylamino)-3-(3-methylsulfanylphenyl)thiourea?
1-(methylamino)-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 227.36 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 2731357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).