[2-(methylamino)phenyl]thiourea

C8H11N3S — CID 91755766

IUPAC[2-(methylamino)phenyl]thiourea
SMILESCNc1ccccc1NC(N)=S
InChIInChI=1S/C8H11N3S/c1-10-6-4-2-3-5-7(6)11-8(9)12/h2-5,10H,1H3,(H3,9,11,12)
InChIKeyUEDDIGFHPDDXBX-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.38
Rot. Bonds2

About [2-(methylamino)phenyl]thiourea

[2-(methylamino)phenyl]thiourea (PubChem CID 91755766) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is [2-(methylamino)phenyl]thiourea.

Molecular Properties

Compound Name[2-(methylamino)phenyl]thiourea
PubChem CID91755766
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name[2-(methylamino)phenyl]thiourea
SMILESCNc1ccccc1NC(N)=S
InChIInChI=1S/C8H11N3S/c1-10-6-4-2-3-5-7(6)11-8(9)12/h2-5,10H,1H3,(H3,9,11,12)
InChIKeyUEDDIGFHPDDXBX-UHFFFAOYSA-N
XLogP1.38
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(carbamothioylamino)phenyl]thiourea
CID 21412484
[5-(carbamothioylamino)naphthalen-1-yl]thiourea
CID 102223311
N-[2-(methylamino)phenyl]acetamide
CID 22950987
[2-(2-methylphenyl)phenyl]thiourea
CID 15175535
1-[2-(carbamothioylamino)phenyl]-1-methylthiourea
CID 141368736
(2-propanoylphenyl)thiourea
CID 169357022
(2-isothiocyanatophenyl)thiourea
CID 88656762
N-[2-(methylamino)phenyl]benzamide
CID 101444547
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
[2-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 4275618
2-(carbamothioylamino)-6-fluorobenzamide
CID 169356311
(2-cyclopentylphenyl)thiourea
CID 123980328

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)phenyl]thiourea?
The IUPAC name of [2-(methylamino)phenyl]thiourea (CID 91755766) is [2-(methylamino)phenyl]thiourea.
What is the SMILES notation for [2-(methylamino)phenyl]thiourea?
The canonical SMILES for [2-(methylamino)phenyl]thiourea is CNc1ccccc1NC(N)=S.
What is the InChIKey of [2-(methylamino)phenyl]thiourea?
The InChIKey is UEDDIGFHPDDXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-10-6-4-2-3-5-7(6)11-8(9)12/h2-5,10H,1H3,(H3,9,11,12).
What are the key properties of [2-(methylamino)phenyl]thiourea?
[2-(methylamino)phenyl]thiourea has a molecular weight of 181.26 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)phenyl]thiourea is sourced from PubChem (CID 91755766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).