tert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium

C13H21N3O2S2 — CID 174056632

IUPACtert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H](c1cc(C(N)=NO)cs1)C1CC1
InChIInChI=1S/C13H21N3O2S2/c1-13(2,3)20(18)16-11(8-4-5-8)10-6-9(7-19-10)12(14)15-17/h6-8,11,16-17H,4-5H2,1-3H3,(H2,14,15)/t11-,20?/m1/s1
InChIKeyKJOAIYATORERKA-UAPALYRASA-N
MW315.46 g/mol
LogP2.35
Rot. Bonds5

About tert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium

tert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium (PubChem CID 174056632) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is tert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium
PubChem CID174056632
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Nametert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H](c1cc(C(N)=NO)cs1)C1CC1
InChIInChI=1S/C13H21N3O2S2/c1-13(2,3)20(18)16-11(8-4-5-8)10-6-9(7-19-10)12(14)15-17/h6-8,11,16-17H,4-5H2,1-3H3,(H2,14,15)/t11-,20?/m1/s1
InChIKeyKJOAIYATORERKA-UAPALYRASA-N
XLogP2.35
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamic acid
CID 174056758
tert-butyl N-[2-amino-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]-2-oxoethyl]carbamate
CID 172823689
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]ethyl]carbamic acid
CID 174107527
tert-butyl [[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methylamino] carbonate
CID 175926830
4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 104930170
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 104930169
tert-butyl N-[[4-[(E)-N'-hydroxycarbamimidoyl]thiophen-2-yl]methyl]-N-methylcarbamate
CID 163226604
tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
CID 175975859
2-N-[(S)-cyclopropyl-(2-methylphenyl)methyl]thiophene-2,4-dicarboxamide
CID 95979886
4-cyclopropyl-N'-hydroxy-2-methylthiophene-3-carboximidamide
CID 175438511
4-[(cyclopentylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482642
N-[(4-bromothiophen-2-yl)-(4-methylcyclohexyl)methyl]ethanamine
CID 64776273

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium (CID 174056632) is tert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H](c1cc(C(N)=NO)cs1)C1CC1.
What is the InChIKey of tert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium?
The InChIKey is KJOAIYATORERKA-UAPALYRASA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-13(2,3)20(18)16-11(8-4-5-8)10-6-9(7-19-10)12(14)15-17/h6-8,11,16-17H,4-5H2,1-3H3,(H2,14,15)/t11-,20?/m1/s1.
What are the key properties of tert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium?
tert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium has a molecular weight of 315.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(R)-cyclopropyl-[4-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]amino]-oxidosulfanium is sourced from PubChem (CID 174056632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).