1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea

C18H22N4S — CID 98890356

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea
SMILESS=C(NCc1ccc(-c2ccn[nH]2)cc1)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H22N4S/c23-18(21-17-10-13-3-6-15(17)9-13)19-11-12-1-4-14(5-2-12)16-7-8-20-22-16/h1-2,4-5,7-8,13,15,17H,3,6,9-11H2,(H,20,22)(H2,19,21,23)/t13-,15-,17-/m0/s1
InChIKeyJZSIYMJASVKGCC-QRTARXTBSA-N
MW326.47 g/mol
LogP3.23
Rot. Bonds4

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea (PubChem CID 98890356) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea
PubChem CID98890356
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea
SMILESS=C(NCc1ccc(-c2ccn[nH]2)cc1)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H22N4S/c23-18(21-17-10-13-3-6-15(17)9-13)19-11-12-1-4-14(5-2-12)16-7-8-20-22-16/h1-2,4-5,7-8,13,15,17H,3,6,9-11H2,(H,20,22)(H2,19,21,23)/t13-,15-,17-/m0/s1
InChIKeyJZSIYMJASVKGCC-QRTARXTBSA-N
XLogP3.23
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea (CID 98890356) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea is S=C(NCc1ccc(-c2ccn[nH]2)cc1)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-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea?
The InChIKey is JZSIYMJASVKGCC-QRTARXTBSA-N. The full InChI is InChI=1S/C18H22N4S/c23-18(21-17-10-13-3-6-15(17)9-13)19-11-12-1-4-14(5-2-12)16-7-8-20-22-16/h1-2,4-5,7-8,13,15,17H,3,6,9-11H2,(H,20,22)(H2,19,21,23)/t13-,15-,17-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea has a molecular weight of 326.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea is sourced from PubChem (CID 98890356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).