1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea

C14H20N4OS — CID 98163042

IUPAC1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCC(C)N(C[C@@H]1C[C@H]2C=C[C@H]1C2)C(=O)Nc1nncs1
InChIInChI=1S/C14H20N4OS/c1-9(2)18(14(19)16-13-17-15-8-20-13)7-12-6-10-3-4-11(12)5-10/h3-4,8-12H,5-7H2,1-2H3,(H,16,17,19)/t10-,11-,12-/m0/s1
InChIKeyOGKGOPOPOMOTCT-SRVKXCTJSA-N
MW292.41 g/mol
LogP2.99
Rot. Bonds4

About 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea

1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 98163042) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID98163042
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCC(C)N(C[C@@H]1C[C@H]2C=C[C@H]1C2)C(=O)Nc1nncs1
InChIInChI=1S/C14H20N4OS/c1-9(2)18(14(19)16-13-17-15-8-20-13)7-12-6-10-3-4-11(12)5-10/h3-4,8-12H,5-7H2,1-2H3,(H,16,17,19)/t10-,11-,12-/m0/s1
InChIKeyOGKGOPOPOMOTCT-SRVKXCTJSA-N
XLogP2.99
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea (CID 98163042) is 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea is CC(C)N(C[C@@H]1C[C@H]2C=C[C@H]1C2)C(=O)Nc1nncs1.
What is the InChIKey of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is OGKGOPOPOMOTCT-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-9(2)18(14(19)16-13-17-15-8-20-13)7-12-6-10-3-4-11(12)5-10/h3-4,8-12H,5-7H2,1-2H3,(H,16,17,19)/t10-,11-,12-/m0/s1.
What are the key properties of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea?
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 292.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-propan-2-yl-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 98163042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).