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

C14H19N3S — CID 98293669

IUPAC1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)N[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C14H19N3S/c18-14(16-9-11-2-1-5-15-8-11)17-13-7-10-3-4-12(13)6-10/h1-2,5,8,10,12-13H,3-4,6-7,9H2,(H2,16,17,18)/t10-,12-,13+/m1/s1
InChIKeyKRXLFISDTSFABS-RTXFEEFZSA-N
MW261.39 g/mol
LogP2.23
Rot. Bonds3

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

1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 98293669) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea
PubChem CID98293669
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)N[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C14H19N3S/c18-14(16-9-11-2-1-5-15-8-11)17-13-7-10-3-4-12(13)6-10/h1-2,5,8,10,12-13H,3-4,6-7,9H2,(H2,16,17,18)/t10-,12-,13+/m1/s1
InChIKeyKRXLFISDTSFABS-RTXFEEFZSA-N
XLogP2.23
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 7472003
1-cyclopropyl-3-(pyridin-3-ylmethyl)thiourea
CID 972429
1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 7859701
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]thiourea
CID 98890356
1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea
CID 23738634
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]pyridine-3-carboxamide
CID 125073491
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957
N-(pyridin-3-ylmethyl)adamantane-2-carboxamide
CID 46532026
1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 98763014
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea (CID 98293669) is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea is S=C(NCc1cccnc1)N[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is KRXLFISDTSFABS-RTXFEEFZSA-N. The full InChI is InChI=1S/C14H19N3S/c18-14(16-9-11-2-1-5-15-8-11)17-13-7-10-3-4-12(13)6-10/h1-2,5,8,10,12-13H,3-4,6-7,9H2,(H2,16,17,18)/t10-,12-,13+/m1/s1.
What are the key properties of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea?
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 261.39 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 98293669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).