1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea

C21H24N4S — CID 100741079

IUPAC1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea
SMILESN#CCc1ccc(NC(=S)NCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H24N4S/c22-12-10-17-6-8-20(9-7-17)24-21(26)23-13-3-14-25-15-11-18-4-1-2-5-19(18)16-25/h1-2,4-9H,3,10-11,13-16H2,(H2,23,24,26)
InChIKeyRAZKUDSMWUVEJN-UHFFFAOYSA-N
MW364.52 g/mol
LogP3.49
Rot. Bonds6

About 1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea

1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea (PubChem CID 100741079) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea
PubChem CID100741079
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea
SMILESN#CCc1ccc(NC(=S)NCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H24N4S/c22-12-10-17-6-8-20(9-7-17)24-21(26)23-13-3-14-25-15-11-18-4-1-2-5-19(18)16-25/h1-2,4-9H,3,10-11,13-16H2,(H2,23,24,26)
InChIKeyRAZKUDSMWUVEJN-UHFFFAOYSA-N
XLogP3.49
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630399
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100741141
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea
CID 94087666
N-[4-(cyanomethyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 9031849
1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739088
methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate
CID 100741289
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100741448
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea
CID 94087664
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea
CID 100678118
1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686164
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 100678157
5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanenitrile
CID 60684058

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea (CID 100741079) is 1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea is N#CCc1ccc(NC(=S)NCCCN2CCc3ccccc3C2)cc1.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea?
The InChIKey is RAZKUDSMWUVEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S/c22-12-10-17-6-8-20(9-7-17)24-21(26)23-13-3-14-25-15-11-18-4-1-2-5-19(18)16-25/h1-2,4-9H,3,10-11,13-16H2,(H2,23,24,26).
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea?
1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea has a molecular weight of 364.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea is sourced from PubChem (CID 100741079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).