1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea

C13H18N2S — CID 98080335

IUPAC1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea
SMILESC#CC(C)(C)NC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H18N2S/c1-4-13(2,3)15-12(16)14-11-8-9-5-6-10(11)7-9/h1,5-6,9-11H,7-8H2,2-3H3,(H2,14,15,16)/t9-,10-,11-/m0/s1
InChIKeyUIDQKOBVPFVHFS-DCAQKATOSA-N
MW234.37 g/mol
LogP1.83
Rot. Bonds2

About 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea

1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea (PubChem CID 98080335) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea
PubChem CID98080335
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea
SMILESC#CC(C)(C)NC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H18N2S/c1-4-13(2,3)15-12(16)14-11-8-9-5-6-10(11)7-9/h1,5-6,9-11H,7-8H2,2-3H3,(H2,14,15,16)/t9-,10-,11-/m0/s1
InChIKeyUIDQKOBVPFVHFS-DCAQKATOSA-N
XLogP1.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-hydroxy-2-methylbutan-2-yl)thiourea
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1-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylamino]thiourea
CID 99719772
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(propan-2-ylcarbamothioylamino)thiourea
CID 98083223
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CID 7189055
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CID 18389829
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea
CID 51378148
1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 98080281
1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 98080277
N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide
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CID 99936010
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CID 11859389

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea?
The IUPAC name of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea (CID 98080335) is 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea.
What is the SMILES notation for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea?
The canonical SMILES for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea is C#CC(C)(C)NC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea?
The InChIKey is UIDQKOBVPFVHFS-DCAQKATOSA-N. The full InChI is InChI=1S/C13H18N2S/c1-4-13(2,3)15-12(16)14-11-8-9-5-6-10(11)7-9/h1,5-6,9-11H,7-8H2,2-3H3,(H2,14,15,16)/t9-,10-,11-/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea?
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea has a molecular weight of 234.37 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea is sourced from PubChem (CID 98080335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).