1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea

C13H18N4S — CID 10400491

IUPAC1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESNc1ccc(NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)cn1
InChIInChI=1S/C13H18N4S/c14-12-4-3-10(7-15-12)16-13(18)17-11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H2,14,15)(H2,16,17,18)/t8-,9+,11+/m0/s1
InChIKeyOHXXJCYWNSZXLP-IQJOONFLSA-N
MW262.38 g/mol
LogP2.14
Rot. Bonds2

About 1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea

1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea (PubChem CID 10400491) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea.

Molecular Properties

Compound Name1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
PubChem CID10400491
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESNc1ccc(NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)cn1
InChIInChI=1S/C13H18N4S/c14-12-4-3-10(7-15-12)16-13(18)17-11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H2,14,15)(H2,16,17,18)/t8-,9+,11+/m0/s1
InChIKeyOHXXJCYWNSZXLP-IQJOONFLSA-N
XLogP2.14
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957
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-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea
CID 2809355
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 125044895
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea
CID 98786916
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3,5-dimethylphenyl)thiourea
CID 125044942
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 92511695
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide
CID 11917380
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 11919242
methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 859067
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 18556406

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea?
The IUPAC name of 1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea (CID 10400491) is 1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea.
What is the SMILES notation for 1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea?
The canonical SMILES for 1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea is Nc1ccc(NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)cn1.
What is the InChIKey of 1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea?
The InChIKey is OHXXJCYWNSZXLP-IQJOONFLSA-N. The full InChI is InChI=1S/C13H18N4S/c14-12-4-3-10(7-15-12)16-13(18)17-11-6-8-1-2-9(11)5-8/h3-4,7-9,11H,1-2,5-6H2,(H2,14,15)(H2,16,17,18)/t8-,9+,11+/m0/s1.
What are the key properties of 1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea?
1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea has a molecular weight of 262.38 g/mol, XLogP of 2.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-pyridinyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea is sourced from PubChem (CID 10400491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).