3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea

C14H24N2S — CID 11859387

IUPAC3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea
SMILESCCCN(CCC)C(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H24N2S/c1-3-7-16(8-4-2)14(17)15-13-10-11-5-6-12(13)9-11/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,15,17)/t11-,12+,13+/m1/s1
InChIKeyWZXURTAHRGLECZ-AGIUHOORSA-N
MW252.43 g/mol
LogP2.95
Rot. Bonds5

About 3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea

3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea (PubChem CID 11859387) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea.

Molecular Properties

Compound Name3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea
PubChem CID11859387
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea
SMILESCCCN(CCC)C(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H24N2S/c1-3-7-16(8-4-2)14(17)15-13-10-11-5-6-12(13)9-11/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,15,17)/t11-,12+,13+/m1/s1
InChIKeyWZXURTAHRGLECZ-AGIUHOORSA-N
XLogP2.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea
CID 2803212
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
3-cyclopropyl-1,1-dipropylthiourea
CID 19653025
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea
CID 18389829
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-hydroxy-2-methylbutan-2-yl)thiourea
CID 11889411
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(propan-2-ylcarbamothioylamino)thiourea
CID 98083223
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea
CID 98080335
N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide
CID 4233369
1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea
CID 7189055
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea
CID 11888785
1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 98080277
1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 98080281

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea?
The IUPAC name of 3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea (CID 11859387) is 3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea.
What is the SMILES notation for 3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea?
The canonical SMILES for 3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea is CCCN(CCC)C(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea?
The InChIKey is WZXURTAHRGLECZ-AGIUHOORSA-N. The full InChI is InChI=1S/C14H24N2S/c1-3-7-16(8-4-2)14(17)15-13-10-11-5-6-12(13)9-11/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,15,17)/t11-,12+,13+/m1/s1.
What are the key properties of 3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea?
3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea has a molecular weight of 252.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea is sourced from PubChem (CID 11859387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).