benzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate

C18H16ClN5S — CID 168611308

IUPACbenzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(-n2ccnc2)cc1Cl)SCc1ccccc1
InChIInChI=1S/C18H16ClN5S/c19-17-10-16(24-9-8-21-13-24)7-6-15(17)11-22-23-18(20)25-12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,20,23)
InChIKeyVTCNOOQJIDCHGH-UHFFFAOYSA-N
MW369.88 g/mol
LogP4.11
Rot. Bonds5

About benzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate (PubChem CID 168611308) has the molecular formula C18H16ClN5S and a molecular weight of 369.88 g/mol. Its IUPAC name is benzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate
PubChem CID168611308
Molecular FormulaC18H16ClN5S
Molecular Weight369.88 g/mol
Exact Mass369.08
IUPAC Namebenzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(-n2ccnc2)cc1Cl)SCc1ccccc1
InChIInChI=1S/C18H16ClN5S/c19-17-10-16(24-9-8-21-13-24)7-6-15(17)11-22-23-18(20)25-12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,20,23)
InChIKeyVTCNOOQJIDCHGH-UHFFFAOYSA-N
XLogP4.11
TPSA68.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate (CID 168611308) is benzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(-n2ccnc2)cc1Cl)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate?
The InChIKey is VTCNOOQJIDCHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5S/c19-17-10-16(24-9-8-21-13-24)7-6-15(17)11-22-23-18(20)25-12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,20,23).
What are the key properties of benzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 369.88 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(2-chloro-4-imidazol-1-ylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).