1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea

C18H23N3S — CID 11919271

IUPAC1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea
SMILESS=C(NCCc1c[nH]c2ccccc12)N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C18H23N3S/c22-18(21-17-10-12-5-6-13(17)9-12)19-8-7-14-11-20-16-4-2-1-3-15(14)16/h1-4,11-13,17,20H,5-10H2,(H2,19,21,22)/t12-,13+,17+/m0/s1
InChIKeyYCFLUMKZNZVUQR-OGHNNQOOSA-N
MW313.47 g/mol
LogP3.36
Rot. Bonds4

About 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea (PubChem CID 11919271) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea
PubChem CID11919271
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea
SMILESS=C(NCCc1c[nH]c2ccccc12)N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C18H23N3S/c22-18(21-17-10-12-5-6-13(17)9-12)19-8-7-14-11-20-16-4-2-1-3-15(14)16/h1-4,11-13,17,20H,5-10H2,(H2,19,21,22)/t12-,13+,17+/m0/s1
InChIKeyYCFLUMKZNZVUQR-OGHNNQOOSA-N
XLogP3.36
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4S)-N-[2-(1H-indol-3-yl)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 11904832
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937963
1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 7472003
1-[2-(dimethylamino)ethyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 8669325
1-(2-bicyclo[2.2.1]heptanyl)-N-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42882027
1-(4-ethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 7962474
4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 112528864
N'-cyclopentyl-N-[2-(1H-indol-3-yl)ethyl]propanediamide
CID 108942165
N-[2-(1H-indol-3-yl)ethyl]oxane-3-carboxamide
CID 110853395
1-N-cyclopentyl-2-N-[2-(1H-indol-3-yl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109132031
N-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide
CID 3005127
2-[2-(1H-indol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791887

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea?
The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea (CID 11919271) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea is S=C(NCCc1c[nH]c2ccccc12)N[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea?
The InChIKey is YCFLUMKZNZVUQR-OGHNNQOOSA-N. The full InChI is InChI=1S/C18H23N3S/c22-18(21-17-10-12-5-6-13(17)9-12)19-8-7-14-11-20-16-4-2-1-3-15(14)16/h1-4,11-13,17,20H,5-10H2,(H2,19,21,22)/t12-,13+,17+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea?
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea has a molecular weight of 313.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 11919271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).