[4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride

C17H26ClN3OS — CID 71898286

IUPAC[4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride
SMILESCC(C)(C)/N=C(\N)SCc1ccc(C(=O)N2CCCC2)cc1.Cl
InChIInChI=1S/C17H25N3OS.ClH/c1-17(2,3)19-16(18)22-12-13-6-8-14(9-7-13)15(21)20-10-4-5-11-20;/h6-9H,4-5,10-12H2,1-3H3,(H2,18,19);1H
InChIKeySPKKIWVGUUHUHS-UHFFFAOYSA-N
MW355.94 g/mol
LogP3.69
Rot. Bonds3

About [4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride

[4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride (PubChem CID 71898286) has the molecular formula C17H26ClN3OS and a molecular weight of 355.94 g/mol. Its IUPAC name is [4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride
PubChem CID71898286
Molecular FormulaC17H26ClN3OS
Molecular Weight355.94 g/mol
Exact Mass355.15
IUPAC Name[4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride
SMILESCC(C)(C)/N=C(\N)SCc1ccc(C(=O)N2CCCC2)cc1.Cl
InChIInChI=1S/C17H25N3OS.ClH/c1-17(2,3)19-16(18)22-12-13-6-8-14(9-7-13)15(21)20-10-4-5-11-20;/h6-9H,4-5,10-12H2,1-3H3,(H2,18,19);1H
InChIKeySPKKIWVGUUHUHS-UHFFFAOYSA-N
XLogP3.69
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.94
LogP ≤ 53.69
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'}

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Related Compounds

[4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate
CID 71898287
[4-(aminomethyl)phenyl]-piperidin-1-ylmethanone
CID 7131263
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
(4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate
CID 27350835
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
4-[(N-propyl-C-pyrrolidin-1-ylcarbonimidoyl)sulfanylmethyl]benzoic acid
CID 19578471
[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32970583
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375
[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 111336420

Frequently Asked Questions

What is the IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride?
The IUPAC name of [4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride (CID 71898286) is [4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride.
What is the SMILES notation for [4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride?
The canonical SMILES for [4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride is CC(C)(C)/N=C(\N)SCc1ccc(C(=O)N2CCCC2)cc1.Cl.
What is the InChIKey of [4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride?
The InChIKey is SPKKIWVGUUHUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS.ClH/c1-17(2,3)19-16(18)22-12-13-6-8-14(9-7-13)15(21)20-10-4-5-11-20;/h6-9H,4-5,10-12H2,1-3H3,(H2,18,19);1H.
What are the key properties of [4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride?
[4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride has a molecular weight of 355.94 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride is sourced from PubChem (CID 71898286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).