1-(1-adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea

C27H44N4S2 — CID 131972553

IUPAC1-(1-adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea
SMILESS=C(NCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H44N4S2/c32-24(30-26-12-18-6-19(13-26)8-20(7-18)14-26)28-4-2-1-3-5-29-25(33)31-27-15-21-9-22(16-27)11-23(10-21)17-27/h18-23H,1-17H2,(H2,28,30,32)(H2,29,31,33)
InChIKeyAQQHNITXTAOJBA-UHFFFAOYSA-N
MW488.81 g/mol
LogP5.02
Rot. Bonds8

About 1-(1-adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea

1-(1-adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea (PubChem CID 131972553) has the molecular formula C27H44N4S2 and a molecular weight of 488.81 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea
PubChem CID131972553
Molecular FormulaC27H44N4S2
Molecular Weight488.81 g/mol
Exact Mass488.30
IUPAC Name1-(1-adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea
SMILESS=C(NCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H44N4S2/c32-24(30-26-12-18-6-19(13-26)8-20(7-18)14-26)28-4-2-1-3-5-29-25(33)31-27-15-21-9-22(16-27)11-23(10-21)17-27/h18-23H,1-17H2,(H2,28,30,32)(H2,29,31,33)
InChIKeyAQQHNITXTAOJBA-UHFFFAOYSA-N
XLogP5.02
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.81
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-(1-adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea (CID 131972553) is 1-(1-adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea is S=C(NCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea?
The InChIKey is AQQHNITXTAOJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4S2/c32-24(30-26-12-18-6-19(13-26)8-20(7-18)14-26)28-4-2-1-3-5-29-25(33)31-27-15-21-9-22(16-27)11-23(10-21)17-27/h18-23H,1-17H2,(H2,28,30,32)(H2,29,31,33).
What are the key properties of 1-(1-adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea?
1-(1-adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea has a molecular weight of 488.81 g/mol, XLogP of 5.02, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea is sourced from PubChem (CID 131972553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).