1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea

C12H19N3S3 — CID 18389083

IUPAC1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea
SMILESS=C(N[C@H]1C[C@@H]2CC[C@@H]1C2)NN1[C@@H]2CS[C@H]1CS2
InChIInChI=1S/C12H19N3S3/c16-12(13-9-4-7-1-2-8(9)3-7)14-15-10-5-17-11(15)6-18-10/h7-11H,1-6H2,(H2,13,14,16)/t7-,8-,9+,10+,11+/m1/s1
InChIKeyJZDHPZNXRLWACF-UVOCVTCTSA-N
MW301.51 g/mol
LogP2.00
Rot. Bonds2

About 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea

1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea (PubChem CID 18389083) has the molecular formula C12H19N3S3 and a molecular weight of 301.51 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea.

Molecular Properties

Compound Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea
PubChem CID18389083
Molecular FormulaC12H19N3S3
Molecular Weight301.51 g/mol
Exact Mass301.07
IUPAC Name1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea
SMILESS=C(N[C@H]1C[C@@H]2CC[C@@H]1C2)NN1[C@@H]2CS[C@H]1CS2
InChIInChI=1S/C12H19N3S3/c16-12(13-9-4-7-1-2-8(9)3-7)14-15-10-5-17-11(15)6-18-10/h7-11H,1-6H2,(H2,13,14,16)/t7-,8-,9+,10+,11+/m1/s1
InChIKeyJZDHPZNXRLWACF-UVOCVTCTSA-N
XLogP2.00
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.51
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]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-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083131
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083134
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98387776
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea
CID 98752058
1-(2-bicyclo[2.2.1]heptanyl)-3-piperidin-1-ylthiourea
CID 16553925
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
CID 98080408
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 98393025
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylcyclohexyl)thiourea
CID 16553937
1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 21174598
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-hydroxypropyl]thiourea
CID 11859375
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea
CID 124772547
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea
CID 98387964

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea?
The IUPAC name of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea (CID 18389083) is 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea.
What is the SMILES notation for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea?
The canonical SMILES for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea is S=C(N[C@H]1C[C@@H]2CC[C@@H]1C2)NN1[C@@H]2CS[C@H]1CS2.
What is the InChIKey of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea?
The InChIKey is JZDHPZNXRLWACF-UVOCVTCTSA-N. The full InChI is InChI=1S/C12H19N3S3/c16-12(13-9-4-7-1-2-8(9)3-7)14-15-10-5-17-11(15)6-18-10/h7-11H,1-6H2,(H2,13,14,16)/t7-,8-,9+,10+,11+/m1/s1.
What are the key properties of 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea?
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea has a molecular weight of 301.51 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,4S)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]thiourea is sourced from PubChem (CID 18389083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).