(3,4-dichloroanilino)thiourea

C7H7Cl2N3S — CID 3759638

IUPAC(3,4-dichloroanilino)thiourea
SMILESNC(=S)NNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H7Cl2N3S/c8-5-2-1-4(3-6(5)9)11-12-7(10)13/h1-3,11H,(H3,10,12,13)
InChIKeyKFDCINBRGZTQLH-UHFFFAOYSA-N
MW236.13 g/mol
LogP2.15
Rot. Bonds2

About (3,4-dichloroanilino)thiourea

(3,4-dichloroanilino)thiourea (PubChem CID 3759638) has the molecular formula C7H7Cl2N3S and a molecular weight of 236.13 g/mol. Its IUPAC name is (3,4-dichloroanilino)thiourea.

Molecular Properties

Compound Name(3,4-dichloroanilino)thiourea
PubChem CID3759638
Molecular FormulaC7H7Cl2N3S
Molecular Weight236.13 g/mol
Exact Mass234.97
IUPAC Name(3,4-dichloroanilino)thiourea
SMILESNC(=S)NNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H7Cl2N3S/c8-5-2-1-4(3-6(5)9)11-12-7(10)13/h1-3,11H,(H3,10,12,13)
InChIKeyKFDCINBRGZTQLH-UHFFFAOYSA-N
XLogP2.15
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.13
LogP ≤ 52.15
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

(3,4-Dichlorophenyl)hydrazine
CID 83161
(4-Chlorophenyl)hydrazine
CID 70624
((3-Chlorophenyl)amino)thiourea
CID 3584968
Promurit
CID 5483266
4-(3,4-Dichlorophenyl)-3-thiosemicarbazide
CID 1810302
Hydrazine, (4-chlorophenyl)-, hydrochloride (1:1)
CID 71600
m-Chlorophenylhydrazine hydrochloride
CID 75331
(3,4-Dichlorophenyl)hydrazine monohydrochloride
CID 3084323
2,3-Dichlorophenylhydrazine HCl
CID 12276572
3,4-Dichloro-N-(3,4-dichlorophenyl)diazenylaniline
CID 177441
(3,5-Dichloroanilino)thiourea
CID 5153151
(3-Chlorophenyl)hydrazine
CID 75332

Frequently Asked Questions

What is the IUPAC name of (3,4-dichloroanilino)thiourea?
The IUPAC name of (3,4-dichloroanilino)thiourea (CID 3759638) is (3,4-dichloroanilino)thiourea.
What is the SMILES notation for (3,4-dichloroanilino)thiourea?
The canonical SMILES for (3,4-dichloroanilino)thiourea is NC(=S)NNc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichloroanilino)thiourea?
The InChIKey is KFDCINBRGZTQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2N3S/c8-5-2-1-4(3-6(5)9)11-12-7(10)13/h1-3,11H,(H3,10,12,13).
What are the key properties of (3,4-dichloroanilino)thiourea?
(3,4-dichloroanilino)thiourea has a molecular weight of 236.13 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichloroanilino)thiourea is sourced from PubChem (CID 3759638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).