1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea

C17H19N3S — CID 98684119

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea
SMILESS=C(Nc1cccc2cnccc12)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H19N3S/c21-17(20-16-9-11-4-5-12(16)8-11)19-15-3-1-2-13-10-18-7-6-14(13)15/h1-3,6-7,10-12,16H,4-5,8-9H2,(H2,19,20,21)/t11-,12-,16-/m0/s1
InChIKeyDGFZRCSOVRKKQM-MKBNYLNASA-N
MW297.43 g/mol
LogP3.71
Rot. Bonds2

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea (PubChem CID 98684119) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea
PubChem CID98684119
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea
SMILESS=C(Nc1cccc2cnccc12)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H19N3S/c21-17(20-16-9-11-4-5-12(16)8-11)19-15-3-1-2-13-10-18-7-6-14(13)15/h1-3,6-7,10-12,16H,4-5,8-9H2,(H2,19,20,21)/t11-,12-,16-/m0/s1
InChIKeyDGFZRCSOVRKKQM-MKBNYLNASA-N
XLogP3.71
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-isoquinolin-5-ylthiourea
CID 27012724
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 11934685
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 11920813
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
isoquinolin-5-ylthiourea
CID 1480924
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-ethoxyphenyl)thiourea
CID 11859384
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 11919190
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 7942231
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea
CID 100593582
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate
CID 100593634
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dimethylphenyl)thiourea
CID 100592921

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea (CID 98684119) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea is S=C(Nc1cccc2cnccc12)N[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea?
The InChIKey is DGFZRCSOVRKKQM-MKBNYLNASA-N. The full InChI is InChI=1S/C17H19N3S/c21-17(20-16-9-11-4-5-12(16)8-11)19-15-3-1-2-13-10-18-7-6-14(13)15/h1-3,6-7,10-12,16H,4-5,8-9H2,(H2,19,20,21)/t11-,12-,16-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea has a molecular weight of 297.43 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea is sourced from PubChem (CID 98684119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).