O-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride

C11H16ClN3OS — CID 86657586

IUPACO-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride
SMILESCl.NNC1(NC(=S)OCc2ccccc2)CC1
InChIInChI=1S/C11H15N3OS.ClH/c12-14-11(6-7-11)13-10(16)15-8-9-4-2-1-3-5-9;/h1-5,14H,6-8,12H2,(H,13,16);1H
InChIKeySYGPHRZCWWBKAW-UHFFFAOYSA-N
MW273.79 g/mol
LogP1.45
Rot. Bonds4

About O-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride

O-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride (PubChem CID 86657586) has the molecular formula C11H16ClN3OS and a molecular weight of 273.79 g/mol. Its IUPAC name is O-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride.

Molecular Properties

Compound NameO-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride
PubChem CID86657586
Molecular FormulaC11H16ClN3OS
Molecular Weight273.79 g/mol
Exact Mass273.07
IUPAC NameO-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride
SMILESCl.NNC1(NC(=S)OCc2ccccc2)CC1
InChIInChI=1S/C11H15N3OS.ClH/c12-14-11(6-7-11)13-10(16)15-8-9-4-2-1-3-5-9;/h1-5,14H,6-8,12H2,(H,13,16);1H
InChIKeySYGPHRZCWWBKAW-UHFFFAOYSA-N
XLogP1.45
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-benzyl N-(1-sulfanylcyclopropyl)carbamothioate
CID 161470618
O-benzyl N-aminocarbamothioate
CID 54554304
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CID 140957923
O-benzyl N-(benzylideneamino)carbamothioate
CID 154153240
benzyl carbamate;heptahydrochloride
CID 141351835
O-benzyl chloromethanethioate
CID 15014336
1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
CID 155919956
1-(aminomethyl)-N-phenylmethoxycyclopropane-1-carboxamide
CID 115453414
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
bis(O-benzyl carbamothioate);methanol;zinc
CID 174883043
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622

Frequently Asked Questions

What is the IUPAC name of O-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride?
The IUPAC name of O-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride (CID 86657586) is O-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride.
What is the SMILES notation for O-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride?
The canonical SMILES for O-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride is Cl.NNC1(NC(=S)OCc2ccccc2)CC1.
What is the InChIKey of O-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride?
The InChIKey is SYGPHRZCWWBKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS.ClH/c12-14-11(6-7-11)13-10(16)15-8-9-4-2-1-3-5-9;/h1-5,14H,6-8,12H2,(H,13,16);1H.
What are the key properties of O-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride?
O-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride has a molecular weight of 273.79 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride is sourced from PubChem (CID 86657586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).