1-(3,4-dichloroanilino)-3-methylthiourea

C8H9Cl2N3S — CID 3031799

IUPAC1-(3,4-dichloroanilino)-3-methylthiourea
SMILESCNC(=S)NNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H9Cl2N3S/c1-11-8(14)13-12-5-2-3-6(9)7(10)4-5/h2-4,12H,1H3,(H2,11,13,14)
InChIKeyUUDSOKZXSXJZIP-UHFFFAOYSA-N
MW250.15 g/mol
LogP2.41
Rot. Bonds2

About 1-(3,4-dichloroanilino)-3-methylthiourea

1-(3,4-dichloroanilino)-3-methylthiourea (PubChem CID 3031799) has the molecular formula C8H9Cl2N3S and a molecular weight of 250.15 g/mol. Its IUPAC name is 1-(3,4-dichloroanilino)-3-methylthiourea.

Molecular Properties

Compound Name1-(3,4-dichloroanilino)-3-methylthiourea
PubChem CID3031799
Molecular FormulaC8H9Cl2N3S
Molecular Weight250.15 g/mol
Exact Mass248.99
IUPAC Name1-(3,4-dichloroanilino)-3-methylthiourea
SMILESCNC(=S)NNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H9Cl2N3S/c1-11-8(14)13-12-5-2-3-6(9)7(10)4-5/h2-4,12H,1H3,(H2,11,13,14)
InChIKeyUUDSOKZXSXJZIP-UHFFFAOYSA-N
XLogP2.41
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 52.41
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

2-(3,4-Dichlorophenyl)-1-hydrazinecarbothioamide
CID 3759638
((3-Chlorophenyl)amino)thiourea
CID 3584968
Promurit
CID 5483266
4-(3,4-Dichlorophenyl)-3-thiosemicarbazide
CID 1810302
1-Butyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350012
1-(3-Chloroanilino)-3-cyclohexylthiourea
CID 2422676
Hydrazinecarbothioamide, N-(4-chlorophenyl)-2-methyl-
CID 2731358
1-(3-Chloroanilino)-4,5-dimethyl-imidazole-2-thiol
CID 3006086
2-(3,4-Dichlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione
CID 134152332
2-(4-Chlorophenyl)-1-hydrazinecarbothioamide
CID 2763665
1-(2-Chloroanilino)-3-prop-2-enylthiourea
CID 2404049
1-(4-Chlorophenyl)-4-methylthiosemicarbazide
CID 3031798

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichloroanilino)-3-methylthiourea?
The IUPAC name of 1-(3,4-dichloroanilino)-3-methylthiourea (CID 3031799) is 1-(3,4-dichloroanilino)-3-methylthiourea.
What is the SMILES notation for 1-(3,4-dichloroanilino)-3-methylthiourea?
The canonical SMILES for 1-(3,4-dichloroanilino)-3-methylthiourea is CNC(=S)NNc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichloroanilino)-3-methylthiourea?
The InChIKey is UUDSOKZXSXJZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N3S/c1-11-8(14)13-12-5-2-3-6(9)7(10)4-5/h2-4,12H,1H3,(H2,11,13,14).
What are the key properties of 1-(3,4-dichloroanilino)-3-methylthiourea?
1-(3,4-dichloroanilino)-3-methylthiourea has a molecular weight of 250.15 g/mol, XLogP of 2.41, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichloroanilino)-3-methylthiourea is sourced from PubChem (CID 3031799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).