phenyl N-diazenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamimidothioate

C12H17N5S — CID 142597201

IUPACphenyl N-diazenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamimidothioate
SMILES[H]/N=N/N(C[C@@H]1CCCN1)/C(=N\[H])Sc1ccccc1
InChIInChI=1S/C12H17N5S/c13-12(18-11-6-2-1-3-7-11)17(16-14)9-10-5-4-8-15-10/h1-3,6-7,10,13-15H,4-5,8-9H2/b13-12+,16-14+/t10-/m0/s1
InChIKeyBKAQDKBTHABSOC-CXJCHNHYSA-N
MW263.37 g/mol
LogP2.71
Rot. Bonds4

About phenyl N-diazenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamimidothioate

phenyl N-diazenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamimidothioate (PubChem CID 142597201) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is phenyl N-diazenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamimidothioate.

Molecular Properties

Compound Namephenyl N-diazenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamimidothioate
PubChem CID142597201
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Namephenyl N-diazenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamimidothioate
SMILES[H]/N=N/N(C[C@@H]1CCCN1)/C(=N\[H])Sc1ccccc1
InChIInChI=1S/C12H17N5S/c13-12(18-11-6-2-1-3-7-11)17(16-14)9-10-5-4-8-15-10/h1-3,6-7,10,13-15H,4-5,8-9H2/b13-12+,16-14+/t10-/m0/s1
InChIKeyBKAQDKBTHABSOC-CXJCHNHYSA-N
XLogP2.71
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid
CID 66658752
benzyl-[[(2R)-pyrrolidin-2-yl]methyl]carbamic acid
CID 66658800
N-phenyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 69019447
N-(cyclopropylmethyl)-2-phenyl-N-(pyrrolidin-2-ylmethyl)acetamide
CID 106608735
N-butyl-2-phenylsulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide
CID 106612016
N-cyclopropyl-4-phenyl-N-(pyrrolidin-2-ylmethyl)butanamide
CID 104974179
N-benzyl-2,2,2-trifluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]acetamide
CID 89362918
N-methyl-2-phenyl-N-(pyrrolidin-2-ylmethyl)prop-2-en-1-amine
CID 106614320
2-[2-phenylethyl(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106606786
benzyl N-ethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 66569368
benzyl N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
CID 96555664
2-phenylsulfanyl-N-(piperidin-2-ylmethyl)-N-propylacetamide
CID 106625638

Frequently Asked Questions

What is the IUPAC name of phenyl N-diazenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamimidothioate?
The IUPAC name of phenyl N-diazenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamimidothioate (CID 142597201) is phenyl N-diazenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamimidothioate.
What is the SMILES notation for phenyl N-diazenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamimidothioate?
The canonical SMILES for phenyl N-diazenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamimidothioate is [H]/N=N/N(C[C@@H]1CCCN1)/C(=N\[H])Sc1ccccc1.
What is the InChIKey of phenyl N-diazenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamimidothioate?
The InChIKey is BKAQDKBTHABSOC-CXJCHNHYSA-N. The full InChI is InChI=1S/C12H17N5S/c13-12(18-11-6-2-1-3-7-11)17(16-14)9-10-5-4-8-15-10/h1-3,6-7,10,13-15H,4-5,8-9H2/b13-12+,16-14+/t10-/m0/s1.
What are the key properties of phenyl N-diazenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamimidothioate?
phenyl N-diazenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamimidothioate has a molecular weight of 263.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-diazenyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamimidothioate is sourced from PubChem (CID 142597201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).