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

C20H29N3S — CID 11936735

IUPAC1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESS=C(NC1CCN(Cc2ccccc2)CC1)N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C20H29N3S/c24-20(22-19-13-16-6-7-17(19)12-16)21-18-8-10-23(11-9-18)14-15-4-2-1-3-5-15/h1-5,16-19H,6-14H2,(H2,21,22,24)/t16-,17+,19+/m0/s1
InChIKeyDEPXTJGCHSZECI-YQVWRLOYSA-N
MW343.54 g/mol
LogP3.30
Rot. Bonds4

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

1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea (PubChem CID 11936735) has the molecular formula C20H29N3S and a molecular weight of 343.54 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
PubChem CID11936735
Molecular FormulaC20H29N3S
Molecular Weight343.54 g/mol
Exact Mass343.21
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESS=C(NC1CCN(Cc2ccccc2)CC1)N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C20H29N3S/c24-20(22-19-13-16-6-7-17(19)12-16)21-18-8-10-23(11-9-18)14-15-4-2-1-3-5-15/h1-5,16-19H,6-14H2,(H2,21,22,24)/t16-,17+,19+/m0/s1
InChIKeyDEPXTJGCHSZECI-YQVWRLOYSA-N
XLogP3.30
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 53.30
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

4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11936690
1-benzyl-N-(2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-amine
CID 61308788
2-(4-benzylpiperazin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 21383089
1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 7472003
N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide
CID 17176578
1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 7859701
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide
CID 17176573
1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111495434
1-benzyl-N-(2-methylcyclopropyl)piperidin-4-amine
CID 62396493
1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine
CID 11896886
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea (CID 11936735) is 1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea is S=C(NC1CCN(Cc2ccccc2)CC1)N[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea?
The InChIKey is DEPXTJGCHSZECI-YQVWRLOYSA-N. The full InChI is InChI=1S/C20H29N3S/c24-20(22-19-13-16-6-7-17(19)12-16)21-18-8-10-23(11-9-18)14-15-4-2-1-3-5-15/h1-5,16-19H,6-14H2,(H2,21,22,24)/t16-,17+,19+/m0/s1.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea?
1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea has a molecular weight of 343.54 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea is sourced from PubChem (CID 11936735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).