1-methyl-3-(3-nitroanilino)thiourea

C8H10N4O2S — CID 4688607

IUPAC1-methyl-3-(3-nitroanilino)thiourea
SMILESCNC(=S)NNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H10N4O2S/c1-9-8(15)11-10-6-3-2-4-7(5-6)12(13)14/h2-5,10H,1H3,(H2,9,11,15)
InChIKeyNEBVLYWOVKIHAZ-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.02
Rot. Bonds3

About 1-methyl-3-(3-nitroanilino)thiourea

1-methyl-3-(3-nitroanilino)thiourea (PubChem CID 4688607) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 1-methyl-3-(3-nitroanilino)thiourea.

Molecular Properties

Compound Name1-methyl-3-(3-nitroanilino)thiourea
PubChem CID4688607
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name1-methyl-3-(3-nitroanilino)thiourea
SMILESCNC(=S)NNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H10N4O2S/c1-9-8(15)11-10-6-3-2-4-7(5-6)12(13)14/h2-5,10H,1H3,(H2,9,11,15)
InChIKeyNEBVLYWOVKIHAZ-UHFFFAOYSA-N
XLogP1.02
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Methyl-2-phenylhydrazinecarbothioamide
CID 4405145
N-(3-Nitrophenyl)hydrazinecarbothioamide
CID 3959463
1-Methyl-3-(2-nitroanilino)thiourea
CID 4255123
Benzylamino-3-nitrobenzylhydrazinemethanethione
CID 10685766
1-(4-Nitroanilino)-3-prop-2-enylthiourea
CID 3837380
2-(4-Nitrophenyl)hydrazine-1-carbothioamide
CID 12343731
1-[(2,4-dinitrophenyl)amino]-3,4-dihydro-4,4,6-trimethyl-1H-pyrimidine-2-thione
CID 3016272
4,5-Dimethyl-1-(4-nitroanilino)imidazolidine-2-thione
CID 134985691
1-[(4-Fluorophenyl)methyl]-3-(3-nitroanilino)thiourea
CID 8445371
1-(4-Fluorophenyl)-3-(3-nitroanilino)thiourea
CID 8669437
1-(2-Fluorophenyl)-3-(3-nitroanilino)thiourea
CID 8669445
4-[2-(2,4-Dinitrophenyl)hydrazino]-6-methyltetrahydro-2(1H)-pyrimidinethione
CID 3133642

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-nitroanilino)thiourea?
The IUPAC name of 1-methyl-3-(3-nitroanilino)thiourea (CID 4688607) is 1-methyl-3-(3-nitroanilino)thiourea.
What is the SMILES notation for 1-methyl-3-(3-nitroanilino)thiourea?
The canonical SMILES for 1-methyl-3-(3-nitroanilino)thiourea is CNC(=S)NNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-3-(3-nitroanilino)thiourea?
The InChIKey is NEBVLYWOVKIHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c1-9-8(15)11-10-6-3-2-4-7(5-6)12(13)14/h2-5,10H,1H3,(H2,9,11,15).
What are the key properties of 1-methyl-3-(3-nitroanilino)thiourea?
1-methyl-3-(3-nitroanilino)thiourea has a molecular weight of 226.26 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-nitroanilino)thiourea is sourced from PubChem (CID 4688607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).