1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea

C17H22FN3OS — CID 11935009

IUPAC1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESO=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C17H22FN3OS/c18-15-5-2-11(3-6-15)10-19-17(23)21-20-16(22)9-14-8-12-1-4-13(14)7-12/h2-3,5-6,12-14H,1,4,7-10H2,(H,20,22)(H2,19,21,23)/t12-,13+,14+/m0/s1
InChIKeyOPLDUAKDLCQABP-BFHYXJOUSA-N
MW335.45 g/mol
LogP2.65
Rot. Bonds4

About 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea

1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 11935009) has the molecular formula C17H22FN3OS and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID11935009
Molecular FormulaC17H22FN3OS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESO=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C17H22FN3OS/c18-15-5-2-11(3-6-15)10-19-17(23)21-20-16(22)9-14-8-12-1-4-13(14)7-12/h2-3,5-6,12-14H,1,4,7-10H2,(H,20,22)(H2,19,21,23)/t12-,13+,14+/m0/s1
InChIKeyOPLDUAKDLCQABP-BFHYXJOUSA-N
XLogP2.65
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 18556191
1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 11946482
N-benzyl-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7732664
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 11938740
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 11915183
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-ethylbenzohydrazide
CID 11906552
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8544787
5-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]pyridine-2-carboxylic acid
CID 81091312
1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea
CID 11944489
2-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(1H-indol-3-yl)acetyl]acetohydrazide
CID 51166897
N'-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 11941116
N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 21175320

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea (CID 11935009) is 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea is O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is OPLDUAKDLCQABP-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H22FN3OS/c18-15-5-2-11(3-6-15)10-19-17(23)21-20-16(22)9-14-8-12-1-4-13(14)7-12/h2-3,5-6,12-14H,1,4,7-10H2,(H,20,22)(H2,19,21,23)/t12-,13+,14+/m0/s1.
What are the key properties of 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea?
1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 335.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 11935009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).