1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea

C13H15N3O2S — CID 99937052

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2)c1ccco1
InChIInChI=1S/C13H15N3O2S/c17-12(11-2-1-5-18-11)15-16-13(19)14-10-7-8-3-4-9(10)6-8/h1-5,8-10H,6-7H2,(H,15,17)(H2,14,16,19)/t8-,9+,10-/m0/s1
InChIKeyGHSMDSWUHSMKJB-AEJSXWLSSA-N
MW277.35 g/mol
LogP1.35
Rot. Bonds2

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea

1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea (PubChem CID 99937052) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea
PubChem CID99937052
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2)c1ccco1
InChIInChI=1S/C13H15N3O2S/c17-12(11-2-1-5-18-11)15-16-13(19)14-10-7-8-3-4-9(10)6-8/h1-5,8-10H,6-7H2,(H,15,17)(H2,14,16,19)/t8-,9+,10-/m0/s1
InChIKeyGHSMDSWUHSMKJB-AEJSXWLSSA-N
XLogP1.35
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea
CID 99935997
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(propan-2-ylcarbamothioylamino)thiourea
CID 98083223
N'-[(1S,5R)-bicyclo[3.1.0]hexane-3-carbonyl]furan-2-carbohydrazide
CID 154865742
1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea
CID 98080271
N-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]furan-2-carboxamide
CID 11916086
1-(furan-2-carbonylamino)-3-(2,4,6-trichlorophenyl)thiourea
CID 2817468
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5158593
methyl N-(furan-2-carbonylamino)carbamate
CID 909545
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508312
N-(1,1-dioxothietan-3-yl)furan-2-carboxamide
CID 130935311
N-(3-aminocyclobutyl)furan-2-carboxamide
CID 43594882
N-(7-azabicyclo[2.2.1]heptan-2-yl)furan-2-carboxamide
CID 155850992

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea (CID 99937052) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea is O=C(NNC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2)c1ccco1.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea?
The InChIKey is GHSMDSWUHSMKJB-AEJSXWLSSA-N. The full InChI is InChI=1S/C13H15N3O2S/c17-12(11-2-1-5-18-11)15-16-13(19)14-10-7-8-3-4-9(10)6-8/h1-5,8-10H,6-7H2,(H,15,17)(H2,14,16,19)/t8-,9+,10-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea has a molecular weight of 277.35 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea is sourced from PubChem (CID 99937052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).