(N-methylanilino)thiourea

C8H11N3S — CID 1484889

IUPAC(N-methylanilino)thiourea
SMILESCN(NC(N)=S)c1ccccc1
InChIInChI=1S/C8H11N3S/c1-11(10-8(9)12)7-5-3-2-4-6-7/h2-6H,1H3,(H3,9,10,12)
InChIKeyKFRXCYIHFXWBBF-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.87
Rot. Bonds2

About (N-methylanilino)thiourea

(N-methylanilino)thiourea (PubChem CID 1484889) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is (N-methylanilino)thiourea.

Molecular Properties

Compound Name(N-methylanilino)thiourea
PubChem CID1484889
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name(N-methylanilino)thiourea
SMILESCN(NC(N)=S)c1ccccc1
InChIInChI=1S/C8H11N3S/c1-11(10-8(9)12)7-5-3-2-4-6-7/h2-6H,1H3,(H3,9,10,12)
InChIKeyKFRXCYIHFXWBBF-UHFFFAOYSA-N
XLogP0.87
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (N-methylanilino)thiourea?
The IUPAC name of (N-methylanilino)thiourea (CID 1484889) is (N-methylanilino)thiourea.
What is the SMILES notation for (N-methylanilino)thiourea?
The canonical SMILES for (N-methylanilino)thiourea is CN(NC(N)=S)c1ccccc1.
What is the InChIKey of (N-methylanilino)thiourea?
The InChIKey is KFRXCYIHFXWBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-11(10-8(9)12)7-5-3-2-4-6-7/h2-6H,1H3,(H3,9,10,12).
What are the key properties of (N-methylanilino)thiourea?
(N-methylanilino)thiourea has a molecular weight of 181.26 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (N-methylanilino)thiourea is sourced from PubChem (CID 1484889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).