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

C20H29N3O3S2 — CID 98288990

IUPAC1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C20H29N3O3S2/c1-14(19-13-15-2-3-16(19)12-15)21-20(27)22-17-4-6-18(7-5-17)28(24,25)23-8-10-26-11-9-23/h4-7,14-16,19H,2-3,8-13H2,1H3,(H2,21,22,27)/t14-,15+,16+,19-/m1/s1
InChIKeyHJDYPRWQFZPBIG-PASDCYSWSA-N
MW423.60 g/mol
LogP2.82
Rot. Bonds5

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

1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 98288990) has the molecular formula C20H29N3O3S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID98288990
Molecular FormulaC20H29N3O3S2
Molecular Weight423.60 g/mol
Exact Mass423.17
IUPAC Name1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C20H29N3O3S2/c1-14(19-13-15-2-3-16(19)12-15)21-20(27)22-17-4-6-18(7-5-17)28(24,25)23-8-10-26-11-9-23/h4-7,14-16,19H,2-3,8-13H2,1H3,(H2,21,22,27)/t14-,15+,16+,19-/m1/s1
InChIKeyHJDYPRWQFZPBIG-PASDCYSWSA-N
XLogP2.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2453465
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 129376517
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 4837472
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 98287722
1-cyclohexyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2210495
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 98398128
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2412835
1-(tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
1-(4-acetylphenyl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]piperidine-4-carboxamide
CID 43008993
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide
CID 43009333
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 19651469

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 98288990) is 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is C[C@@H](NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is HJDYPRWQFZPBIG-PASDCYSWSA-N. The full InChI is InChI=1S/C20H29N3O3S2/c1-14(19-13-15-2-3-16(19)12-15)21-20(27)22-17-4-6-18(7-5-17)28(24,25)23-8-10-26-11-9-23/h4-7,14-16,19H,2-3,8-13H2,1H3,(H2,21,22,27)/t14-,15+,16+,19-/m1/s1.
What are the key properties of 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 423.60 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 98288990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).