benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate

C19H23N3OS — CID 168612618

IUPACbenzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
SMILESCCCCOc1ccccc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C19H23N3OS/c1-2-3-13-23-18-12-8-7-11-17(18)14-21-22-19(20)24-15-16-9-5-4-6-10-16/h4-12,14H,2-3,13,15H2,1H3,(H2,20,22)
InChIKeyNRVCSBWLTCFIEP-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.45
Rot. Bonds8

About benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168612618) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168612618
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Namebenzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
SMILESCCCCOc1ccccc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C19H23N3OS/c1-2-3-13-23-18-12-8-7-11-17(18)14-21-22-19(20)24-15-16-9-5-4-6-10-16/h4-12,14H,2-3,13,15H2,1H3,(H2,20,22)
InChIKeyNRVCSBWLTCFIEP-UHFFFAOYSA-N
XLogP4.45
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611472
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249
benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612752
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
benzyl N'-[[2-(3,4-dimethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613258
benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613638
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612332
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168613390
benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
CID 168611776
methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate
CID 168613144

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate (CID 168612618) is benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate is CCCCOc1ccccc1C=NN=C(N)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is NRVCSBWLTCFIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-2-3-13-23-18-12-8-7-11-17(18)14-21-22-19(20)24-15-16-9-5-4-6-10-16/h4-12,14H,2-3,13,15H2,1H3,(H2,20,22).
What are the key properties of benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 341.48 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).