methyl N'-(1-phenylbutylideneamino)carbamimidothioate

C12H17N3S — CID 131862850

IUPACmethyl N'-(1-phenylbutylideneamino)carbamimidothioate
SMILESCCCC(=N/N=C(\N)SC)c1ccccc1
InChIInChI=1S/C12H17N3S/c1-3-7-11(14-15-12(13)16-2)10-8-5-4-6-9-10/h4-6,8-9H,3,7H2,1-2H3,(H2,13,15)
InChIKeyCJJPSEYJKHSKCF-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.87
Rot. Bonds4

About methyl N'-(1-phenylbutylideneamino)carbamimidothioate

methyl N'-(1-phenylbutylideneamino)carbamimidothioate (PubChem CID 131862850) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is methyl N'-(1-phenylbutylideneamino)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(1-phenylbutylideneamino)carbamimidothioate
PubChem CID131862850
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Namemethyl N'-(1-phenylbutylideneamino)carbamimidothioate
SMILESCCCC(=N/N=C(\N)SC)c1ccccc1
InChIInChI=1S/C12H17N3S/c1-3-7-11(14-15-12(13)16-2)10-8-5-4-6-9-10/h4-6,8-9H,3,7H2,1-2H3,(H2,13,15)
InChIKeyCJJPSEYJKHSKCF-UHFFFAOYSA-N
XLogP2.87
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-(1-Phenylethylidene)hydrazinecarboximidamide
CID 5916478
2-[(E)-1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine
CID 9573034
{[(Methylsulfanyl)methanethioyl]amino}(1-phenylethylidene)amine
CID 5773450
2-[1-(4-Methylphenyl)ethylideneamino]guanidine
CID 2831841
1-[(E)-1-[3-[(E)-N-guanidino-C-methyl-carbonimidoyl]phenyl]ethylideneamino]guanidine
CID 9574209
ST50101292
CID 5385994
benzyl N'-(1,2,2-trimethylpropylidene)hydrazonothiocarbamate hydrochloride
CID 9586225
5-phenyl-6H-1,3,4-thiadiazin-2-amine
CID 667837
2-[(Z)-[(E)-1,3-diphenylbut-2-enylidene]amino]guanidine
CID 5474367
2-[(Z)-[(E)-3-(4-methylphenyl)-1-phenylprop-2-enylidene]amino]guanidine
CID 9561739
(Z)-(1-phenylethylidene)hydrazine
CID 5486169
2-[(E)-1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;dihydrochloride
CID 134140097

Frequently Asked Questions

What is the IUPAC name of methyl N'-(1-phenylbutylideneamino)carbamimidothioate?
The IUPAC name of methyl N'-(1-phenylbutylideneamino)carbamimidothioate (CID 131862850) is methyl N'-(1-phenylbutylideneamino)carbamimidothioate.
What is the SMILES notation for methyl N'-(1-phenylbutylideneamino)carbamimidothioate?
The canonical SMILES for methyl N'-(1-phenylbutylideneamino)carbamimidothioate is CCCC(=N/N=C(\N)SC)c1ccccc1.
What is the InChIKey of methyl N'-(1-phenylbutylideneamino)carbamimidothioate?
The InChIKey is CJJPSEYJKHSKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-3-7-11(14-15-12(13)16-2)10-8-5-4-6-9-10/h4-6,8-9H,3,7H2,1-2H3,(H2,13,15).
What are the key properties of methyl N'-(1-phenylbutylideneamino)carbamimidothioate?
methyl N'-(1-phenylbutylideneamino)carbamimidothioate has a molecular weight of 235.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(1-phenylbutylideneamino)carbamimidothioate is sourced from PubChem (CID 131862850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).