benzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate

C19H18N6O3S — CID 168613029

IUPACbenzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(OCn2ccc([N+](=O)[O-])n2)cc1)SCc1ccccc1
InChIInChI=1S/C19H18N6O3S/c20-19(29-13-16-4-2-1-3-5-16)22-21-12-15-6-8-17(9-7-15)28-14-24-11-10-18(23-24)25(26)27/h1-12H,13-14H2,(H2,20,22)
InChIKeyHCEJPUPFULGVLU-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.41
Rot. Bonds8

About benzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168613029) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is benzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate
PubChem CID168613029
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Namebenzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(OCn2ccc([N+](=O)[O-])n2)cc1)SCc1ccccc1
InChIInChI=1S/C19H18N6O3S/c20-19(29-13-16-4-2-1-3-5-16)22-21-12-15-6-8-17(9-7-15)28-14-24-11-10-18(23-24)25(26)27/h1-12H,13-14H2,(H2,20,22)
InChIKeyHCEJPUPFULGVLU-UHFFFAOYSA-N
XLogP3.41
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate (CID 168613029) is benzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(OCn2ccc([N+](=O)[O-])n2)cc1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is HCEJPUPFULGVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S/c20-19(29-13-16-4-2-1-3-5-16)22-21-12-15-6-8-17(9-7-15)28-14-24-11-10-18(23-24)25(26)27/h1-12H,13-14H2,(H2,20,22).
What are the key properties of benzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 410.46 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).