1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea

C14H19N3S — CID 11920813

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)n1
InChIInChI=1S/C14H19N3S/c1-9-3-2-4-13(15-9)17-14(18)16-12-8-10-5-6-11(12)7-10/h2-4,10-12H,5-8H2,1H3,(H2,15,16,17,18)/t10-,11+,12+/m0/s1
InChIKeyYXIHYTBMZSFDMY-QJPTWQEYSA-N
MW261.39 g/mol
LogP2.87
Rot. Bonds2

About 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 11920813) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID11920813
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)n1
InChIInChI=1S/C14H19N3S/c1-9-3-2-4-13(15-9)17-14(18)16-12-8-10-5-6-11(12)7-10/h2-4,10-12H,5-8H2,1H3,(H2,15,16,17,18)/t10-,11+,12+/m0/s1
InChIKeyYXIHYTBMZSFDMY-QJPTWQEYSA-N
XLogP2.87
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.87
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-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2,4-dimethylphenyl)thiourea
CID 100592921
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
CID 125044954
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 11934685
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-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea
CID 98684119
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 10400491
N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 47830812

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea (CID 11920813) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea is Cc1cccc(NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)n1.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is YXIHYTBMZSFDMY-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-9-3-2-4-13(15-9)17-14(18)16-12-8-10-5-6-11(12)7-10/h2-4,10-12H,5-8H2,1H3,(H2,15,16,17,18)/t10-,11+,12+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 261.39 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 11920813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).