2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid

C11H16N2O2S — CID 145124389

IUPAC2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid
SMILESO=C(S)NCCNC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H16N2O2S/c14-10(12-3-4-13-11(15)16)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2,(H,12,14)(H2,13,15,16)/t7-,8+,9-/m0/s1
InChIKeyHTRBEBZKSMALLL-YIZRAAEISA-N
MW240.33 g/mol
LogP0.95
Rot. Bonds4

About 2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid

2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid (PubChem CID 145124389) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid.

Molecular Properties

Compound Name2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid
PubChem CID145124389
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid
SMILESO=C(S)NCCNC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H16N2O2S/c14-10(12-3-4-13-11(15)16)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2,(H,12,14)(H2,13,15,16)/t7-,8+,9-/m0/s1
InChIKeyHTRBEBZKSMALLL-YIZRAAEISA-N
XLogP0.95
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid with MolForge

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Related Compounds

5-Norbornene-2,3-dicarboxamide, N,N'-diethyl-, trans-
CID 99857
5-Norbornene-2,3-dicarboxamide, N,N,N'-triethyl-, trans-
CID 3046205
N-(2-aminoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 60965883
N-(3-aminopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 62268447
N-(2-aminoethyl)bicyclo(2.2.1)hept-5-ene-2-carboxamide; trifluoroacetic acid
CID 165657970
2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-{2-[methyl(methylsulfonyl)amino]ethyl}acetamide
CID 56754341
(1S,2S,4S)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 164627556
N-(1-amino-4,4-difluoro-3-oxo-4-sulfanylbutan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 89354983
N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 275566
N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 275568
2-N,3-N-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 428691
2-N,3-N-dibutylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 428694

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid?
The IUPAC name of 2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid (CID 145124389) is 2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid.
What is the SMILES notation for 2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid?
The canonical SMILES for 2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid is O=C(S)NCCNC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid?
The InChIKey is HTRBEBZKSMALLL-YIZRAAEISA-N. The full InChI is InChI=1S/C11H16N2O2S/c14-10(12-3-4-13-11(15)16)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2,(H,12,14)(H2,13,15,16)/t7-,8+,9-/m0/s1.
What are the key properties of 2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid?
2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid has a molecular weight of 240.33 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethylcarbamothioic S-acid is sourced from PubChem (CID 145124389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).