1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea

C11H17N3S — CID 98080249

IUPAC1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
SMILESNNC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@@H]21
InChIInChI=1S/C11H17N3S/c12-14-11(15)13-10-5-6-4-9(10)8-3-1-2-7(6)8/h1,3,6-10H,2,4-5,12H2,(H2,13,14,15)/t6-,7+,8-,9+,10-/m1/s1
InChIKeyHUHDKKPZGINFRA-MQIGXGKASA-N
MW223.34 g/mol
LogP0.92
Rot. Bonds1

About 1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea

1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea (PubChem CID 98080249) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
PubChem CID98080249
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
SMILESNNC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@@H]21
InChIInChI=1S/C11H17N3S/c12-14-11(15)13-10-5-6-4-9(10)8-3-1-2-7(6)8/h1,3,6-10H,2,4-5,12H2,(H2,13,14,15)/t6-,7+,8-,9+,10-/m1/s1
InChIKeyHUHDKKPZGINFRA-MQIGXGKASA-N
XLogP0.92
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

8-tricyclo[5.2.1.02,6]dec-4-enylthiourea
CID 2803167
[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 98083241
1-(4-propan-2-ylphenyl)-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 98080246
1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 2803579
1-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 124836687
1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[(1S,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 136854289
1-[2-(3,5-dibromo-2-hydroxyphenyl)ethenyl]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
CID 3003888
1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
CID 137240604
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 136766661
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(8-tricyclo[5.2.1.02,6]dec-4-enyl)thiourea
CID 135520585
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[(1R,2R,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea
CID 136897146
5-nitro-N-[(1R,2R,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]-2,3-dihydroindole-1-carbothioamide
CID 124837208

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea?
The IUPAC name of 1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea (CID 98080249) is 1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea.
What is the SMILES notation for 1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea?
The canonical SMILES for 1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea is NNC(=S)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@@H]21.
What is the InChIKey of 1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea?
The InChIKey is HUHDKKPZGINFRA-MQIGXGKASA-N. The full InChI is InChI=1S/C11H17N3S/c12-14-11(15)13-10-5-6-4-9(10)8-3-1-2-7(6)8/h1,3,6-10H,2,4-5,12H2,(H2,13,14,15)/t6-,7+,8-,9+,10-/m1/s1.
What are the key properties of 1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea?
1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea has a molecular weight of 223.34 g/mol, XLogP of 0.92, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl]thiourea is sourced from PubChem (CID 98080249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).