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

C15H20N2S — CID 40547896

IUPAC1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea
SMILESS=C(NC[C@H]1C[C@H]2CC[C@@H]1C2)Nc1ccccc1
InChIInChI=1S/C15H20N2S/c18-15(17-14-4-2-1-3-5-14)16-10-13-9-11-6-7-12(13)8-11/h1-5,11-13H,6-10H2,(H2,16,17,18)/t11-,12+,13+/m0/s1
InChIKeyXSRQUAKAGJPWNM-YNEHKIRRSA-N
MW260.41 g/mol
LogP3.41
Rot. Bonds3

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

1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea (PubChem CID 40547896) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea
PubChem CID40547896
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea
SMILESS=C(NC[C@H]1C[C@H]2CC[C@@H]1C2)Nc1ccccc1
InChIInChI=1S/C15H20N2S/c18-15(17-14-4-2-1-3-5-14)16-10-13-9-11-6-7-12(13)8-11/h1-5,11-13H,6-10H2,(H2,16,17,18)/t11-,12+,13+/m0/s1
InChIKeyXSRQUAKAGJPWNM-YNEHKIRRSA-N
XLogP3.41
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.41
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-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylthiourea
CID 18530094
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylurea
CID 4682793
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2-fluorophenyl)thiourea
CID 27138065
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 98153955
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl N-phenylcarbamate
CID 98115390
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
CID 74714285
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-propylthiourea
CID 124868104
2-bicyclo[2.2.1]heptanylmethylcarbamodithioic acid
CID 71388255
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(4-fluorophenyl)urea
CID 43835669
1-amino-2-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylguanidine
CID 116515206

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea?
The IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea (CID 40547896) is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea?
The canonical SMILES for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea is S=C(NC[C@H]1C[C@H]2CC[C@@H]1C2)Nc1ccccc1.
What is the InChIKey of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea?
The InChIKey is XSRQUAKAGJPWNM-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H20N2S/c18-15(17-14-4-2-1-3-5-14)16-10-13-9-11-6-7-12(13)8-11/h1-5,11-13H,6-10H2,(H2,16,17,18)/t11-,12+,13+/m0/s1.
What are the key properties of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea?
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea has a molecular weight of 260.41 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea is sourced from PubChem (CID 40547896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).