1-(1-adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea

C25H40N4S2 — CID 102034966

IUPAC1-(1-adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea
SMILESS=C(NCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H40N4S2/c30-22(28-24-10-16-4-17(11-24)6-18(5-16)12-24)26-2-1-3-27-23(31)29-25-13-19-7-20(14-25)9-21(8-19)15-25/h16-21H,1-15H2,(H2,26,28,30)(H2,27,29,31)
InChIKeyGCVSKAUZWGVCQQ-UHFFFAOYSA-N
MW460.76 g/mol
LogP4.24
Rot. Bonds6

About 1-(1-adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea

1-(1-adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea (PubChem CID 102034966) has the molecular formula C25H40N4S2 and a molecular weight of 460.76 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea
PubChem CID102034966
Molecular FormulaC25H40N4S2
Molecular Weight460.76 g/mol
Exact Mass460.27
IUPAC Name1-(1-adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea
SMILESS=C(NCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H40N4S2/c30-22(28-24-10-16-4-17(11-24)6-18(5-16)12-24)26-2-1-3-27-23(31)29-25-13-19-7-20(14-25)9-21(8-19)15-25/h16-21H,1-15H2,(H2,26,28,30)(H2,27,29,31)
InChIKeyGCVSKAUZWGVCQQ-UHFFFAOYSA-N
XLogP4.24
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.76
LogP ≤ 54.24
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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Related Compounds

N-Methyl-N'-tricyclo[3.3.1.13,7]dec-1-ylthiourea
CID 2827995
N,N'-Di-1-adamantylthiourea
CID 2831687
N,N'-di-2-Adamantylthiourea
CID 21454912
1-(1-Adamantyl)-3-[5-(1-adamantylcarbamothioylamino)pentyl]thiourea
CID 131972553
1-(1-Adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
CID 127068002
1-(1-Adamantyl)-3-[6-(1-adamantylcarbamothioylamino)hexyl]thiourea
CID 145955168
1-(1-Adamantyl)-3-[2-(1-adamantylcarbamothioylamino)ethyl]thiourea
CID 145960390
1-(1-Adamantyl)-3-(1-adamantylmethyl)thiourea
CID 145960483
1-(1-Adamantyl)-3-[10-(1-adamantylcarbamothioylamino)decyl]thiourea
CID 145961058
1-(1-Adamantyl)-3-[7-(1-adamantylcarbamothioylamino)heptyl]thiourea
CID 145961781
1-(1-Adamantyl)-3-(3,5-dimethyl-1-adamantyl)thiourea
CID 145961905
1-(1-Adamantyl)-3-(2-adamantyl)thiourea
CID 145961929

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea (CID 102034966) is 1-(1-adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea is S=C(NCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea?
The InChIKey is GCVSKAUZWGVCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4S2/c30-22(28-24-10-16-4-17(11-24)6-18(5-16)12-24)26-2-1-3-27-23(31)29-25-13-19-7-20(14-25)9-21(8-19)15-25/h16-21H,1-15H2,(H2,26,28,30)(H2,27,29,31).
What are the key properties of 1-(1-adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea?
1-(1-adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea has a molecular weight of 460.76 g/mol, XLogP of 4.24, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-(1-adamantylcarbamothioylamino)propyl]thiourea is sourced from PubChem (CID 102034966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).