1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea

C18H25N3OS — CID 98606763

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea
SMILESS=C(Nc1ccccc1N1CCOCC1)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H25N3OS/c23-18(20-16-12-13-5-6-14(16)11-13)19-15-3-1-2-4-17(15)21-7-9-22-10-8-21/h1-4,13-14,16H,5-12H2,(H2,19,20,23)/t13-,14-,16-/m0/s1
InChIKeyPQQMHKKEPHXXHO-DZKIICNBSA-N
MW331.49 g/mol
LogP3.00
Rot. Bonds3

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea (PubChem CID 98606763) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea
PubChem CID98606763
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea
SMILESS=C(Nc1ccccc1N1CCOCC1)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H25N3OS/c23-18(20-16-12-13-5-6-14(16)11-13)19-15-3-1-2-4-17(15)21-7-9-22-10-8-21/h1-4,13-14,16H,5-12H2,(H2,19,20,23)/t13-,14-,16-/m0/s1
InChIKeyPQQMHKKEPHXXHO-DZKIICNBSA-N
XLogP3.00
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 11934685
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 21215408
1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8654348
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
N-(2-methylcyclohexyl)-N'-(2-morpholin-4-ylphenyl)oxamide
CID 108525006
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea
CID 98684119
2-amino-N-(2-morpholin-4-ylphenyl)propanethioamide
CID 88902286
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 98773906
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
2-bromo-N-(2-morpholin-4-ylphenyl)acetamide
CID 60650852

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea (CID 98606763) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea is S=C(Nc1ccccc1N1CCOCC1)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-(2-morpholin-4-ylphenyl)thiourea?
The InChIKey is PQQMHKKEPHXXHO-DZKIICNBSA-N. The full InChI is InChI=1S/C18H25N3OS/c23-18(20-16-12-13-5-6-14(16)11-13)19-15-3-1-2-4-17(15)21-7-9-22-10-8-21/h1-4,13-14,16H,5-12H2,(H2,19,20,23)/t13-,14-,16-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea has a molecular weight of 331.49 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea is sourced from PubChem (CID 98606763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).