1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea

C15H27N3S — CID 124832368

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
SMILESCCN1CCC[C@@H]1CNC(=S)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H27N3S/c1-2-18-7-3-4-13(18)10-16-15(19)17-14-9-11-5-6-12(14)8-11/h11-14H,2-10H2,1H3,(H2,16,17,19)/t11-,12-,13+,14-/m0/s1
InChIKeyCVCKAVFQRQANQO-FQUUOJAGSA-N
MW281.47 g/mol
LogP2.12
Rot. Bonds4

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea (PubChem CID 124832368) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
PubChem CID124832368
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
SMILESCCN1CCC[C@@H]1CNC(=S)N[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H27N3S/c1-2-18-7-3-4-13(18)10-16-15(19)17-14-9-11-5-6-12(14)8-11/h11-14H,2-10H2,1H3,(H2,16,17,19)/t11-,12-,13+,14-/m0/s1
InChIKeyCVCKAVFQRQANQO-FQUUOJAGSA-N
XLogP2.12
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide
CID 43414187
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea
CID 98752058
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea
CID 98387964
N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide;methane
CID 159182126
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylcyclohexyl)thiourea
CID 16553937
N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide;methanethiol
CID 143677911
2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 114995304
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 7177162
1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 2464363
1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 18283423
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 7987088
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea
CID 2408802

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea (CID 124832368) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea is CCN1CCC[C@@H]1CNC(=S)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-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The InChIKey is CVCKAVFQRQANQO-FQUUOJAGSA-N. The full InChI is InChI=1S/C15H27N3S/c1-2-18-7-3-4-13(18)10-16-15(19)17-14-9-11-5-6-12(14)8-11/h11-14H,2-10H2,1H3,(H2,16,17,19)/t11-,12-,13+,14-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea has a molecular weight of 281.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 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-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea is sourced from PubChem (CID 124832368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).