benzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate

C14H20N4O2S — CID 58202128

IUPACbenzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate
SMILESCN(C(=S)NN)[C@@H]1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H20N4O2S/c1-17(13(21)16-15)12-7-8-18(9-12)14(19)20-10-11-5-3-2-4-6-11/h2-6,12H,7-10,15H2,1H3,(H,16,21)/t12-/m1/s1
InChIKeySXRSVODQKXERTD-GFCCVEGCSA-N
MW308.41 g/mol
LogP1.08
Rot. Bonds3

About benzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate

benzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate (PubChem CID 58202128) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is benzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate
PubChem CID58202128
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Namebenzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate
SMILESCN(C(=S)NN)[C@@H]1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H20N4O2S/c1-17(13(21)16-15)12-7-8-18(9-12)14(19)20-10-11-5-3-2-4-6-11/h2-6,12H,7-10,15H2,1H3,(H,16,21)/t12-/m1/s1
InChIKeySXRSVODQKXERTD-GFCCVEGCSA-N
XLogP1.08
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl 3-[2-aminoethyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66563965
benzyl 4-[acetyl(methyl)amino]piperidine-1-carboxylate
CID 23369982
benzyl 3-[2-aminopropanoyl(methyl)amino]piperidine-1-carboxylate
CID 77143740
2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate
CID 66564895
benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate
CID 66564312
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate (CID 58202128) is benzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate is CN(C(=S)NN)[C@@H]1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is SXRSVODQKXERTD-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-17(13(21)16-15)12-7-8-18(9-12)14(19)20-10-11-5-3-2-4-6-11/h2-6,12H,7-10,15H2,1H3,(H,16,21)/t12-/m1/s1.
What are the key properties of benzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate?
benzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 308.41 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58202128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).