1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea

C30H39N7S2 — CID 135429852

IUPAC1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea
SMILESS=C(/N=N/c1[nH]c2ccccc2c1NNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H39N7S2/c38-27(32-29-11-17-5-18(12-29)7-19(6-17)13-29)36-34-25-23-3-1-2-4-24(23)31-26(25)35-37-28(39)33-30-14-20-8-21(15-30)10-22(9-20)16-30/h1-4,17-22,31,34H,5-16H2,(H,33,39)(H2,32,36,38)/b37-35+
InChIKeyYKNPLJWBLVQZTH-MHAUTQJVSA-N
MW561.83 g/mol
LogP6.85
Rot. Bonds5

About 1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea

1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea (PubChem CID 135429852) has the molecular formula C30H39N7S2 and a molecular weight of 561.83 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea
PubChem CID135429852
Molecular FormulaC30H39N7S2
Molecular Weight561.83 g/mol
Exact Mass561.27
IUPAC Name1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea
SMILESS=C(/N=N/c1[nH]c2ccccc2c1NNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H39N7S2/c38-27(32-29-11-17-5-18(12-29)7-19(6-17)13-29)36-34-25-23-3-1-2-4-24(23)31-26(25)35-37-28(39)33-30-14-20-8-21(15-30)10-22(9-20)16-30/h1-4,17-22,31,34H,5-16H2,(H,33,39)(H2,32,36,38)/b37-35+
InChIKeyYKNPLJWBLVQZTH-MHAUTQJVSA-N
XLogP6.85
TPSA88.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.83
LogP ≤ 56.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea (CID 135429852) is 1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea is S=C(/N=N/c1[nH]c2ccccc2c1NNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea?
The InChIKey is YKNPLJWBLVQZTH-MHAUTQJVSA-N. The full InChI is InChI=1S/C30H39N7S2/c38-27(32-29-11-17-5-18(12-29)7-19(6-17)13-29)36-34-25-23-3-1-2-4-24(23)31-26(25)35-37-28(39)33-30-14-20-8-21(15-30)10-22(9-20)16-30/h1-4,17-22,31,34H,5-16H2,(H,33,39)(H2,32,36,38)/b37-35+.
What are the key properties of 1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea?
1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea has a molecular weight of 561.83 g/mol, XLogP of 6.85, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[2-[(E)-1-adamantylcarbamothioyldiazenyl]-1H-indol-3-yl]amino]thiourea is sourced from PubChem (CID 135429852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).