trans-(1S,3R)-N-(1-adamantylcarbamothioyl)-3-[2-(2-adamantylcarbamothioylamino)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxamide

C31H46N4O2S2 — CID 98612963

IUPACtrans-(1S,3R)-N-(1-adamantylcarbamothioyl)-3-[2-(2-adamantylcarbamothioylamino)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxamide
SMILESCC1(C)[C@@H](CC(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)C[C@@H]1C(=O)NC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H46N4O2S2/c1-30(2)23(12-25(36)32-28(38)33-26-21-7-16-3-17(9-21)10-22(26)8-16)11-24(30)27(37)34-29(39)35-31-13-18-4-19(14-31)6-20(5-18)15-31/h16-24,26H,3-15H2,1-2H3,(H2,32,33,36,38)(H2,34,35,37,39)/t16?,17?,18?,19?,20?,21?,22?,23-,24-,26?,31?/m1/s1
InChIKeyOPAMCRVRTGSHGC-YDOZYNPDSA-N
MW570.87 g/mol
LogP4.81
Rot. Bonds5

About trans-(1S,3R)-N-(1-adamantylcarbamothioyl)-3-[2-(2-adamantylcarbamothioylamino)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxamide

trans-(1S,3R)-N-(1-adamantylcarbamothioyl)-3-[2-(2-adamantylcarbamothioylamino)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxamide (PubChem CID 98612963) has the molecular formula C31H46N4O2S2 and a molecular weight of 570.87 g/mol. Its IUPAC name is trans-(1S,3R)-N-(1-adamantylcarbamothioyl)-3-[2-(2-adamantylcarbamothioylamino)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-(1-adamantylcarbamothioyl)-3-[2-(2-adamantylcarbamothioylamino)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxamide
PubChem CID98612963
Molecular FormulaC31H46N4O2S2
Molecular Weight570.87 g/mol
Exact Mass570.31
IUPAC Nametrans-(1S,3R)-N-(1-adamantylcarbamothioyl)-3-[2-(2-adamantylcarbamothioylamino)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxamide
SMILESCC1(C)[C@@H](CC(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)C[C@@H]1C(=O)NC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H46N4O2S2/c1-30(2)23(12-25(36)32-28(38)33-26-21-7-16-3-17(9-21)10-22(26)8-16)11-24(30)27(37)34-29(39)35-31-13-18-4-19(14-31)6-20(5-18)15-31/h16-24,26H,3-15H2,1-2H3,(H2,32,33,36,38)(H2,34,35,37,39)/t16?,17?,18?,19?,20?,21?,22?,23-,24-,26?,31?/m1/s1
InChIKeyOPAMCRVRTGSHGC-YDOZYNPDSA-N
XLogP4.81
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.87
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetyl-2,2-dimethylcyclobutyl)-N-(1-adamantyl)acetamide
CID 4105242
1-(2-adamantyl)-3-methylthiourea
CID 4244835
2-[(1R,3S)-3-acetyl-2,2-dimethylcyclobutyl]-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
CID 40560348
[2-(2-adamantylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7514400
N-(2-adamantyl)-3-oxobutanamide
CID 879553
N,2-bis(1-adamantyl)-2-oxoethanethioamide
CID 101478286
N'-(1-adamantyl)-N-methylheptanediamide
CID 90206132
N-(1-adamantyl)-2-(dimethylaminooxy)acetamide
CID 161464424
1-adamantylcarbamodithioic acid
CID 71677626
N-(2-adamantylcarbamothioyl)-2-(2-chlorophenoxy)acetamide
CID 3365330
N-(2-adamantyl)-2-methoxyacetamide
CID 24659070
N-(2-adamantyl)-3-methylbutanamide
CID 959856

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-(1-adamantylcarbamothioyl)-3-[2-(2-adamantylcarbamothioylamino)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-(1-adamantylcarbamothioyl)-3-[2-(2-adamantylcarbamothioylamino)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxamide (CID 98612963) is trans-(1S,3R)-N-(1-adamantylcarbamothioyl)-3-[2-(2-adamantylcarbamothioylamino)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-(1-adamantylcarbamothioyl)-3-[2-(2-adamantylcarbamothioylamino)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-(1-adamantylcarbamothioyl)-3-[2-(2-adamantylcarbamothioylamino)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxamide is CC1(C)[C@@H](CC(=O)NC(=S)NC2C3CC4CC(C3)CC2C4)C[C@@H]1C(=O)NC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of trans-(1S,3R)-N-(1-adamantylcarbamothioyl)-3-[2-(2-adamantylcarbamothioylamino)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxamide?
The InChIKey is OPAMCRVRTGSHGC-YDOZYNPDSA-N. The full InChI is InChI=1S/C31H46N4O2S2/c1-30(2)23(12-25(36)32-28(38)33-26-21-7-16-3-17(9-21)10-22(26)8-16)11-24(30)27(37)34-29(39)35-31-13-18-4-19(14-31)6-20(5-18)15-31/h16-24,26H,3-15H2,1-2H3,(H2,32,33,36,38)(H2,34,35,37,39)/t16?,17?,18?,19?,20?,21?,22?,23-,24-,26?,31?/m1/s1.
What are the key properties of trans-(1S,3R)-N-(1-adamantylcarbamothioyl)-3-[2-(2-adamantylcarbamothioylamino)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxamide?
trans-(1S,3R)-N-(1-adamantylcarbamothioyl)-3-[2-(2-adamantylcarbamothioylamino)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxamide has a molecular weight of 570.87 g/mol, XLogP of 4.81, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-(1-adamantylcarbamothioyl)-3-[2-(2-adamantylcarbamothioylamino)-2-oxoethyl]-2,2-dimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 98612963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).