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

C15H19FN2S — CID 27138065

IUPAC1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NC[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C15H19FN2S/c16-13-3-1-2-4-14(13)18-15(19)17-9-12-8-10-5-6-11(12)7-10/h1-4,10-12H,5-9H2,(H2,17,18,19)/t10-,11+,12-/m0/s1
InChIKeyHOYMWKCTNPPLKR-TUAOUCFPSA-N
MW278.40 g/mol
LogP3.55
Rot. Bonds3

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

1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-fluorophenyl)thiourea (PubChem CID 27138065) has the molecular formula C15H19FN2S and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-fluorophenyl)thiourea
PubChem CID27138065
Molecular FormulaC15H19FN2S
Molecular Weight278.40 g/mol
Exact Mass278.13
IUPAC Name1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NC[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C15H19FN2S/c16-13-3-1-2-4-14(13)18-15(19)17-9-12-8-10-5-6-11(12)7-10/h1-4,10-12H,5-9H2,(H2,17,18,19)/t10-,11+,12-/m0/s1
InChIKeyHOYMWKCTNPPLKR-TUAOUCFPSA-N
XLogP3.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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]methyl]-3-phenylthiourea
CID 40547896
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylthiourea
CID 18530094
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-difluorophenyl)urea
CID 124922617
1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea
CID 8744261
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylurea
CID 4682793
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea
CID 124868104
2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid
CID 71388255
N-(2-bicyclo[2.2.1]heptanylmethyl)-2,5-difluoroaniline
CID 79554094
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(4-fluorophenyl)urea
CID 43835669
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea
CID 8000456
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(2-methylpropyl)thiourea
CID 115602002
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylaniline
CID 79554012

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-fluorophenyl)thiourea (CID 27138065) is 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-fluorophenyl)thiourea is Fc1ccccc1NC(=S)NC[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-fluorophenyl)thiourea?
The InChIKey is HOYMWKCTNPPLKR-TUAOUCFPSA-N. The full InChI is InChI=1S/C15H19FN2S/c16-13-3-1-2-4-14(13)18-15(19)17-9-12-8-10-5-6-11(12)7-10/h1-4,10-12H,5-9H2,(H2,17,18,19)/t10-,11+,12-/m0/s1.
What are the key properties of 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-fluorophenyl)thiourea?
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-fluorophenyl)thiourea has a molecular weight of 278.40 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 27138065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).