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

C10H17N3OS — CID 18389829

IUPAC1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea
SMILESOCCNNC(=S)N[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H17N3OS/c14-4-3-11-13-10(15)12-9-6-7-1-2-8(9)5-7/h1-2,7-9,11,14H,3-6H2,(H2,12,13,15)/t7-,8+,9-/m1/s1
InChIKeyHLHXZGHFVLSDFM-HRDYMLBCSA-N
MW227.33 g/mol
LogP-0.09
Rot. Bonds4

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

1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea (PubChem CID 18389829) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea
PubChem CID18389829
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea
SMILESOCCNNC(=S)N[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H17N3OS/c14-4-3-11-13-10(15)12-9-6-7-1-2-8(9)5-7/h1-2,7-9,11,14H,3-6H2,(H2,12,13,15)/t7-,8+,9-/m1/s1
InChIKeyHLHXZGHFVLSDFM-HRDYMLBCSA-N
XLogP-0.09
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(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
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(propan-2-ylcarbamothioylamino)thiourea
CID 98083223
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-hydroxy-2-methylbutan-2-yl)thiourea
CID 11889411
1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea
CID 7189055
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea
CID 99935997
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
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea
CID 98080335
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea
CID 21409353
3-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,1-dipropylthiourea
CID 11859387

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea?
The IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea (CID 18389829) is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea.
What is the SMILES notation for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea?
The canonical SMILES for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea is OCCNNC(=S)N[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea?
The InChIKey is HLHXZGHFVLSDFM-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H17N3OS/c14-4-3-11-13-10(15)12-9-6-7-1-2-8(9)5-7/h1-2,7-9,11,14H,3-6H2,(H2,12,13,15)/t7-,8+,9-/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea?
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea has a molecular weight of 227.33 g/mol, XLogP of -0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea is sourced from PubChem (CID 18389829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).