1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea

C20H29N3S — CID 71901869

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea
SMILESCC1CCN(c2ccc(NC(=S)NC3CC4CCC3C4)cc2)CC1
InChIInChI=1S/C20H29N3S/c1-14-8-10-23(11-9-14)18-6-4-17(5-7-18)21-20(24)22-19-13-15-2-3-16(19)12-15/h4-7,14-16,19H,2-3,8-13H2,1H3,(H2,21,22,24)
InChIKeyZWPACPHUCLRANG-UHFFFAOYSA-N
MW343.54 g/mol
LogP4.40
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea (PubChem CID 71901869) has the molecular formula C20H29N3S and a molecular weight of 343.54 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea
PubChem CID71901869
Molecular FormulaC20H29N3S
Molecular Weight343.54 g/mol
Exact Mass343.21
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea
SMILESCC1CCN(c2ccc(NC(=S)NC3CC4CCC3C4)cc2)CC1
InChIInChI=1S/C20H29N3S/c1-14-8-10-23(11-9-14)18-6-4-17(5-7-18)21-20(24)22-19-13-15-2-3-16(19)12-15/h4-7,14-16,19H,2-3,8-13H2,1H3,(H2,21,22,24)
InChIKeyZWPACPHUCLRANG-UHFFFAOYSA-N
XLogP4.40
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea
CID 2809355
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(tetrazol-1-yl)phenyl]thiourea
CID 7042982
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-pyridin-4-ylthiourea
CID 125044957
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide
CID 11917380
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,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 11919242
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 18556406
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-morpholin-4-ylphenyl)thiourea
CID 8625596
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 125044895

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea (CID 71901869) is 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea is CC1CCN(c2ccc(NC(=S)NC3CC4CCC3C4)cc2)CC1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea?
The InChIKey is ZWPACPHUCLRANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3S/c1-14-8-10-23(11-9-14)18-6-4-17(5-7-18)21-20(24)22-19-13-15-2-3-16(19)12-15/h4-7,14-16,19H,2-3,8-13H2,1H3,(H2,21,22,24).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea has a molecular weight of 343.54 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 71901869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).