[(2-chlorophenyl)methylideneamino]thiourea

C8H8ClN3S — CID 700518

IUPAC[(2-chlorophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccccc1Cl
InChIInChI=1S/C8H8ClN3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)
InChIKeyZGPJVXICCFYSRT-UHFFFAOYSA-N
MW213.69 g/mol
LogP1.51
Rot. Bonds2

About [(2-chlorophenyl)methylideneamino]thiourea

[(2-chlorophenyl)methylideneamino]thiourea (PubChem CID 700518) has the molecular formula C8H8ClN3S and a molecular weight of 213.69 g/mol. Its IUPAC name is [(2-chlorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-chlorophenyl)methylideneamino]thiourea
PubChem CID700518
Molecular FormulaC8H8ClN3S
Molecular Weight213.69 g/mol
Exact Mass213.01
IUPAC Name[(2-chlorophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccccc1Cl
InChIInChI=1S/C8H8ClN3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)
InChIKeyZGPJVXICCFYSRT-UHFFFAOYSA-N
XLogP1.51
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

Robenidine
CID 9570438
Robenidine Hydrochloride
CID 16212175
Icerguastat
CID 9561611
Benzaldehyde Thiosemicarbazone
CID 5711036
Benzaldehyde, o-chloro-, 3-thiosemicarbazone
CID 6864754
3-Chlorobenzaldehyde thiosemicarbazone
CID 5718367
2-(4-Chlorobenzylidene)hydrazine-1-carbothioamide
CID 6433444
3,4-Dichlorobenzaldehyde thiosemicarbazone
CID 7695053
2,6-Dichlorobenzaldehyde N-ethylthiosemicarbazone
CID 6902686
2,4-Dichlorobenzaldehyde thiosemicarbazone
CID 6871300
2,6-Dichlorobenzaldehyde thiosemicarbazone
CID 7245305
4-Chlorobenzaldehyde semicarbazone
CID 9566093

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)methylideneamino]thiourea?
The IUPAC name of [(2-chlorophenyl)methylideneamino]thiourea (CID 700518) is [(2-chlorophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2-chlorophenyl)methylideneamino]thiourea?
The canonical SMILES for [(2-chlorophenyl)methylideneamino]thiourea is NC(=S)NN=Cc1ccccc1Cl.
What is the InChIKey of [(2-chlorophenyl)methylideneamino]thiourea?
The InChIKey is ZGPJVXICCFYSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13/h1-5H,(H3,10,12,13).
What are the key properties of [(2-chlorophenyl)methylideneamino]thiourea?
[(2-chlorophenyl)methylideneamino]thiourea has a molecular weight of 213.69 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 700518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).