1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

C18H24N4OS — CID 71712563

IUPAC1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCc1cncn1CCCNC(=S)Nc1ccc2c(c1)C(O)CCC2
InChIInChI=1S/C18H24N4OS/c1-13-11-19-12-22(13)9-3-8-20-18(24)21-15-7-6-14-4-2-5-17(23)16(14)10-15/h6-7,10-12,17,23H,2-5,8-9H2,1H3,(H2,20,21,24)
InChIKeyAFCNSMCLJHZSBR-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.94
Rot. Bonds5

About 1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (PubChem CID 71712563) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
PubChem CID71712563
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCc1cncn1CCCNC(=S)Nc1ccc2c(c1)C(O)CCC2
InChIInChI=1S/C18H24N4OS/c1-13-11-19-12-22(13)9-3-8-20-18(24)21-15-7-6-14-4-2-5-17(23)16(14)10-15/h6-7,10-12,17,23H,2-5,8-9H2,1H3,(H2,20,21,24)
InChIKeyAFCNSMCLJHZSBR-UHFFFAOYSA-N
XLogP2.94
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The IUPAC name of 1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (CID 71712563) is 1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)C(O)CCC2.
What is the InChIKey of 1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The InChIKey is AFCNSMCLJHZSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-13-11-19-12-22(13)9-3-8-20-18(24)21-15-7-6-14-4-2-5-17(23)16(14)10-15/h6-7,10-12,17,23H,2-5,8-9H2,1H3,(H2,20,21,24).
What are the key properties of 1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea has a molecular weight of 344.48 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is sourced from PubChem (CID 71712563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).