(2-methylanilino)thiourea

C8H11N3S — CID 1490896

IUPAC(2-methylanilino)thiourea
SMILESCc1ccccc1NNC(N)=S
InChIInChI=1S/C8H11N3S/c1-6-4-2-3-5-7(6)10-11-8(9)12/h2-5,10H,1H3,(H3,9,11,12)
InChIKeyYRABENKRWXQGMK-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.16
Rot. Bonds2

About (2-methylanilino)thiourea

(2-methylanilino)thiourea (PubChem CID 1490896) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is (2-methylanilino)thiourea.

Molecular Properties

Compound Name(2-methylanilino)thiourea
PubChem CID1490896
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name(2-methylanilino)thiourea
SMILESCc1ccccc1NNC(N)=S
InChIInChI=1S/C8H11N3S/c1-6-4-2-3-5-7(6)10-11-8(9)12/h2-5,10H,1H3,(H3,9,11,12)
InChIKeyYRABENKRWXQGMK-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 53
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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Related Compounds

(4-Methylphenyl)hydrazine
CID 10875
4-Methylphenylhydrazine monohydrochloride
CID 12504
Carbonothioic dihydrazide, 2,2'-diphenyl-
CID 3032337
1-Phenylthiosemicarbazide
CID 2781094
2-Aminobenzenecarbothioamide
CID 1550990
2-(Trifluoromethyl)phenylhydrazine Hydrochloride
CID 12891828
4-(2-Ethylphenyl)-3-thiosemicarbazide
CID 2758894
2-(2,3-Dimethylphenyl)-1-hydrazinecarbothioamide
CID 3809315
4-(2-Methylphenyl)-3-thiosemicarbazide
CID 737133
[(4-Fluorophenyl)amino]thiourea
CID 2782955
o-Tolylhydrazinium(1+) chloride
CID 71554
m-Tolylhydrazinium(1+) chloride
CID 71562

Frequently Asked Questions

What is the IUPAC name of (2-methylanilino)thiourea?
The IUPAC name of (2-methylanilino)thiourea (CID 1490896) is (2-methylanilino)thiourea.
What is the SMILES notation for (2-methylanilino)thiourea?
The canonical SMILES for (2-methylanilino)thiourea is Cc1ccccc1NNC(N)=S.
What is the InChIKey of (2-methylanilino)thiourea?
The InChIKey is YRABENKRWXQGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-6-4-2-3-5-7(6)10-11-8(9)12/h2-5,10H,1H3,(H3,9,11,12).
What are the key properties of (2-methylanilino)thiourea?
(2-methylanilino)thiourea has a molecular weight of 181.26 g/mol, XLogP of 1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylanilino)thiourea is sourced from PubChem (CID 1490896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).